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NCID-ZINC05351910

 MMsINC code: MMs02454131
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.649 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: 0.0625279  Sterimol/B1: 2.36885  Sterimol/B2: 3.30281  Sterimol/B3: 6.14566
  Sterimol/B4: 10.5476  Sterimol/L: 17.9525 
 
 Surface and Volume Properties
  Accessible surface: 778.501  Positive charged surface: 580.425  Negative charged surface: 198.077  Volume: 470.875
  Hydrophobic surface: 487.288  Hydrophilic surface: 291.213
 
 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


MMs02454132
NCID-ZINC05351910