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ASINEX-ZINC00155626

 MMsINC code: MMs00083126
Type: Ionized
Formula: C12H13O3-
SMILES:   O=C(CCC(=O)[O-])c1ccc(cc1C)C
InChI:   InChI=1/C12H14O3/c1-8-3-4-10(9(2)7-8)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)=38.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.233 g/mol  logS: -2.65776  SlogP: 1.01624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473279  Sterimol/B1: 2.5513  Sterimol/B2: 3.17553  Sterimol/B3: 3.41798
  Sterimol/B4: 5.5254  Sterimol/L: 14.0738 
 
 Surface and Volume Properties
  Accessible surface: 428.263  Positive charged surface: 238.59  Negative charged surface: 189.673  Volume: 205.25
  Hydrophobic surface: 305.759  Hydrophilic surface: 122.504
 
 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:


MMs00083125
ASINEX-ZINC00155626