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NCID-ZINC05351912

 MMsINC code: MMs02454133
Type: Neutral
Formula: C27H29NO11
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)cc
c3)c2O)C(OC)=O
InChI:   InChI=1/C27H29NO11/c1-10-21(29)13(28)7-16(38-10)39-15-9-27(35,26(34)37-3)8-12-18(15)25(33)20-19(23(12)31)22(30)11-5-4-6-14(36-2)17(11)24(20)32/h4-6,10,13,15-16,21,29,31,33,35H,7-9,28H2,1-3H3/t10-,13-,15+,16+,21-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.525 g/mol  logS: -4.10896  SlogP: 0.70837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553473  Sterimol/B1: 2.35979  Sterimol/B2: 4.87988  Sterimol/B3: 5.64333
  Sterimol/B4: 9.00199  Sterimol/L: 18.2766 
 
 Surface and Volume Properties
  Accessible surface: 794.042  Positive charged surface: 592.631  Negative charged surface: 201.411  Volume: 467.875
  Hydrophobic surface: 499.539  Hydrophilic surface: 294.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02454134
NCID-ZINC05351912