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ASINEX-ZINC04943450

 MMsINC code: MMs00408009
Type: Ionized
Formula: C13H15O4-
SMILES:   O(C)c1ccc(cc1C(=O)CCC(=O)[O-])CC
InChI:   InChI=1/C13H16O4/c1-3-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)16/h4,6,8H,3,5,7H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.259 g/mol  logS: -2.74944  SlogP: 0.97037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757839  Sterimol/B1: 2.4118  Sterimol/B2: 2.69582  Sterimol/B3: 3.5313
  Sterimol/B4: 8.30996  Sterimol/L: 12.8977 
 
 Surface and Volume Properties
  Accessible surface: 467.863  Positive charged surface: 298.261  Negative charged surface: 169.602  Volume: 230.875
  Hydrophobic surface: 315.938  Hydrophilic surface: 151.925
 
 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:


MMs00408008
ASINEX-ZINC04943450