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MAYBRIDGE-ZINC01037117

 MMsINC code: MMs02152051
Type: Ionized
Formula: C11H9O6-
SMILES:   O(C(=O)C)c1cc(cc(OC(=O)C)c1)C(=O)[O-]
InChI:   InChI=1/C11H10O6/c1-6(12)16-9-3-8(11(14)15)4-10(5-9)17-7(2)13/h3-5H,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.187 g/mol  logS: -2.32177  SlogP: -0.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451729  Sterimol/B1: 2.31962  Sterimol/B2: 2.70172  Sterimol/B3: 3.28604
  Sterimol/B4: 8.20845  Sterimol/L: 12.7195 
 
 Surface and Volume Properties
  Accessible surface: 447.971  Positive charged surface: 220.111  Negative charged surface: 227.861  Volume: 203.625
  Hydrophobic surface: 271.621  Hydrophilic surface: 176.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02152050
MAYBRIDGE-ZINC01037117