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ASINEX-ZINC00197792

 MMsINC code: MMs00090563
Type: Ionized
Formula: C12H13O4-
SMILES:   O(C)c1cc(C)c(cc1)C(=O)CCC(=O)[O-]
InChI:   InChI=1/C12H14O4/c1-8-7-9(16-2)3-4-10(8)11(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.232 g/mol  logS: -2.23422  SlogP: 0.71642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543979  Sterimol/B1: 2.17345  Sterimol/B2: 3.14124  Sterimol/B3: 3.37332
  Sterimol/B4: 7.07969  Sterimol/L: 14.6529 
 
 Surface and Volume Properties
  Accessible surface: 443.486  Positive charged surface: 270.295  Negative charged surface: 173.19  Volume: 213
  Hydrophobic surface: 309.905  Hydrophilic surface: 133.581
 
 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:


MMs00090562
ASINEX-ZINC00197792