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PUBCHEM-ZINC01841965

 MMsINC code: MMs02821996
Type: Ionized
Formula: C12H9O5-
SMILES:   o1c2cc(C(=O)[O-])c(OC(=O)C)cc2cc1C
InChI:   InChI=1/C12H10O5/c1-6-3-8-4-11(17-7(2)13)9(12(14)15)5-10(8)16-6/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)=34.3573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.199 g/mol  logS: -3.72697  SlogP: 1.03002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275665  Sterimol/B1: 2.76309  Sterimol/B2: 3.10404  Sterimol/B3: 3.48908
  Sterimol/B4: 5.74516  Sterimol/L: 13.4595 
 
 Surface and Volume Properties
  Accessible surface: 433.086  Positive charged surface: 215.54  Negative charged surface: 211.476  Volume: 206.125
  Hydrophobic surface: 308.732  Hydrophilic surface: 124.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02821995
PUBCHEM-ZINC01841965