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ASINEX-ZINC01871161

 MMsINC code: MMs00259317
Type: Ionized
Formula: C12H15O3-
SMILES:   O(CCCC(=O)[O-])c1cccc(C)c1C
InChI:   InChI=1/C12H16O3/c1-9-5-3-6-11(10(9)2)15-8-4-7-12(13)14/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.40963  SlogP: 1.21234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233335  Sterimol/B1: 2.44975  Sterimol/B2: 2.46374  Sterimol/B3: 3.23406
  Sterimol/B4: 5.61567  Sterimol/L: 15.1181 
 
 Surface and Volume Properties
  Accessible surface: 445.273  Positive charged surface: 273.423  Negative charged surface: 171.85  Volume: 213.375
  Hydrophobic surface: 346.24  Hydrophilic surface: 99.033
 
 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:


MMs00259316
ASINEX-ZINC01871161