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NCID-ZINC05371476

 MMsINC code: MMs02456040
Type: Neutral
Formula: C27H27F3N2O10
SMILES:   FC(F)(F)C(=O)NC1CC(OC(C)C1O)OC1CC(NO)Cc2c1c(O)c1c(C(=O)c3c(C
1=O)c(OC)ccc3)c2O
InChI:   InChI=1/C27H27F3N2O10/c1-9-21(33)13(31-26(38)27(28,29)30)8-16(41-9)42-15-7-10(32-39)6-12-18(15)25(37)20-19(23(12)35)22(34)11-4-3-5-14(40-2)17(11)24(20)36/h3-5,9-10,13,15-16,21,32-33,35,37,39H,6-8H2,1-2H3,(H,31,38)/t9-,10-,13-,15-,16+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.511 g/mol  logS: -4.96228  SlogP: 2.29137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117034  Sterimol/B1: 2.08914  Sterimol/B2: 5.71962  Sterimol/B3: 8.84048
  Sterimol/B4: 9.38401  Sterimol/L: 19.2034 
 
 Surface and Volume Properties
  Accessible surface: 826.553  Positive charged surface: 515.376  Negative charged surface: 311.177  Volume: 484.875
  Hydrophobic surface: 420.036  Hydrophilic surface: 406.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.