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NCID-ZINC05664571

 MMsINC code: MMs02485239
Type: Neutral
Formula: C18H17NO9
SMILES:   O1c2c(OC1)cc1c(C(=O)NC3C1=CC(O)C(OC(=O)C)C3OC(=O)C)c2O
InChI:   InChI=1/C18H17NO9/c1-6(20)27-15-10(22)3-9-8-4-11-16(26-5-25-11)14(23)12(8)18(24)19-13(9)17(15)28-7(2)21/h3-4,10,13,15,17,22-23H,5H2,1-2H3,(H,19,24)/t10-,13-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.332 g/mol  logS: -2.53933  SlogP: -0.1458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143457  Sterimol/B1: 2.36951  Sterimol/B2: 3.16094  Sterimol/B3: 5.60556
  Sterimol/B4: 7.03647  Sterimol/L: 16.2583 
 
 Surface and Volume Properties
  Accessible surface: 589.846  Positive charged surface: 393.031  Negative charged surface: 196.815  Volume: 324
  Hydrophobic surface: 331.187  Hydrophilic surface: 258.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.