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PUBCHEM-ZINC00471116

 MMsINC code: MMs02687956
Type: Ionized
Formula: C13H11O4-
SMILES:   o1c(ccc1CO)-c1ccc(cc1C)C(=O)[O-]
InChI:   InChI=1/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.227 g/mol  logS: -4.00642  SlogP: 1.37722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704883  Sterimol/B1: 2.28916  Sterimol/B2: 2.30745  Sterimol/B3: 4.37693
  Sterimol/B4: 6.17705  Sterimol/L: 13.8097 
 
 Surface and Volume Properties
  Accessible surface: 440.958  Positive charged surface: 235.525  Negative charged surface: 205.433  Volume: 214.75
  Hydrophobic surface: 284.318  Hydrophilic surface: 156.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02687955
PUBCHEM-ZINC00471116