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ASINEX-ZINC02549358

 MMsINC code: MMs00274620
Type: Ionized
Formula: C11H13O4-
SMILES:   O(C(C(=O)[O-])C)c1ccc(OCC)cc1
InChI:   InChI=1/C11H14O4/c1-3-14-9-4-6-10(7-5-9)15-8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)/p-1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.221 g/mol  logS: -2.39635  SlogP: 0.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04957  Sterimol/B1: 3.07766  Sterimol/B2: 3.2395  Sterimol/B3: 3.8317
  Sterimol/B4: 4.47202  Sterimol/L: 14.829 
 
 Surface and Volume Properties
  Accessible surface: 443.717  Positive charged surface: 262.665  Negative charged surface: 181.051  Volume: 203.125
  Hydrophobic surface: 300.985  Hydrophilic surface: 142.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00274619
ASINEX-ZINC02549358