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ASINEX-ZINC00402356

 MMsINC code: MMs00128258
Type: Ionized
Formula: C11H13O3-
SMILES:   O(C)c1ccc(cc1C)CCC(=O)[O-]
InChI:   InChI=1/C11H14O3/c1-8-7-9(4-6-11(12)13)3-5-10(8)14-2/h3,5,7H,4,6H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -1.76897  SlogP: 0.68609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620171  Sterimol/B1: 2.32703  Sterimol/B2: 2.87963  Sterimol/B3: 3.22441
  Sterimol/B4: 6.18309  Sterimol/L: 13.7093 
 
 Surface and Volume Properties
  Accessible surface: 413.753  Positive charged surface: 267.953  Negative charged surface: 145.801  Volume: 194.125
  Hydrophobic surface: 314.526  Hydrophilic surface: 99.227
 
 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:


MMs00128257
ASINEX-ZINC00402356