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PUBCHEM-ZINC06524643

 MMsINC code: MMs03782686
Type: Neutral
Formula: C14H15NO6
SMILES:   O1c2c(OC1)cc1c(c2)C(=O)NC2C1CC(O)C(O)C2O
InChI:   InChI=1/C14H15NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h2-3,6,8,11-13,16-18H,1,4H2,(H,15,19)/t6-,8+,11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.275 g/mol  logS: -1.28753  SlogP: -0.9027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795596  Sterimol/B1: 3.10862  Sterimol/B2: 3.16796  Sterimol/B3: 3.95212
  Sterimol/B4: 6.39928  Sterimol/L: 13.5405 
 
 Surface and Volume Properties
  Accessible surface: 457.432  Positive charged surface: 320.173  Negative charged surface: 137.259  Volume: 246.25
  Hydrophobic surface: 214.333  Hydrophilic surface: 243.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.