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ASINEX-ZINC04938434

 MMsINC code: MMs00406302
Type: Ionized
Formula: C14H13O3-
SMILES:   O(C)c1c2c(cccc2)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C14H14O3/c1-17-13-8-6-10(7-9-14(15)16)11-4-2-3-5-12(11)13/h2-6,8H,7,9H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.255 g/mol  logS: -3.48638  SlogP: 1.53087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054964  Sterimol/B1: 2.8016  Sterimol/B2: 3.06334  Sterimol/B3: 3.08919
  Sterimol/B4: 7.07834  Sterimol/L: 13.77 
 
 Surface and Volume Properties
  Accessible surface: 448.026  Positive charged surface: 261.05  Negative charged surface: 175.887  Volume: 226.5
  Hydrophobic surface: 349.439  Hydrophilic surface: 98.587
 
 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:


MMs00406301
ASINEX-ZINC04938434