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PUBCHEM-ZINC01841967

 MMsINC code: MMs02821998
Type: Ionized
Formula: C12H9O5-
SMILES:   o1c2c(cc1C)c(C(=O)[O-])c(OC(=O)C)cc2
InChI:   InChI=1/C12H10O5/c1-6-5-8-9(16-6)3-4-10(17-7(2)13)11(8)12(14)15/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)=32.9379 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: 0.0321437  Sterimol/B1: 2.9644  Sterimol/B2: 3.05389  Sterimol/B3: 4.51987
  Sterimol/B4: 4.82767  Sterimol/L: 13.4881 
 
 Surface and Volume Properties
  Accessible surface: 429.354  Positive charged surface: 214.057  Negative charged surface: 210.009  Volume: 204.375
  Hydrophobic surface: 307.55  Hydrophilic surface: 121.804
 
 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:


MMs02821997
PUBCHEM-ZINC01841967