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NCID-ZINC05439925

 MMsINC code: MMs02463070
Type: Neutral
Formula: C25H27NO9
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc
3)c2O
InChI:   InChI=1/C25H27NO9/c1-9-21(28)13(26)8-16(34-9)35-15-7-10(27)6-12-18(15)25(32)20-19(23(12)30)22(29)11-4-3-5-14(33-2)17(11)24(20)31/h3-5,9-10,13,15-16,21,27-28,30,32H,6-8,26H2,1-2H3/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)=139.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.489 g/mol  logS: -3.70079  SlogP: 1.16517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276268  Sterimol/B1: 2.64804  Sterimol/B2: 3.78701  Sterimol/B3: 6.46618
  Sterimol/B4: 6.75105  Sterimol/L: 18.7232 
 
 Surface and Volume Properties
  Accessible surface: 713.198  Positive charged surface: 519.469  Negative charged surface: 193.729  Volume: 425.75
  Hydrophobic surface: 438.699  Hydrophilic surface: 274.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02463071
NCID-ZINC05439925