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ASINEX-ZINC00287975

 MMsINC code: MMs00109597
Type: Ionized
Formula: C10H11O3-
SMILES:   o1c2c(CCCC2)c(C(=O)[O-])c1C
InChI:   InChI=1/C10H12O3/c1-6-9(10(11)12)7-4-2-3-5-8(7)13-6/h2-5H2,1H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.195 g/mol  logS: -2.61558  SlogP: 0.83026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648266  Sterimol/B1: 2.8806  Sterimol/B2: 2.93518  Sterimol/B3: 2.94421
  Sterimol/B4: 5.87152  Sterimol/L: 10.4308 
 
 Surface and Volume Properties
  Accessible surface: 362.717  Positive charged surface: 237.511  Negative charged surface: 125.206  Volume: 170.25
  Hydrophobic surface: 271.721  Hydrophilic surface: 90.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00109596
ASINEX-ZINC00287975