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ASINEX-ZINC00148570

 MMsINC code: MMs00082610
Type: Ionized
Formula: C12H11N2O3-
SMILES:   O=C(Nc1ccc(cc1)CC#N)CCC(=O)[O-]
InChI:   InChI=1/C12H12N2O3/c13-8-7-9-1-3-10(4-2-9)14-11(15)5-6-12(16)17/h1-4H,5-7H2,(H,14,15)(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.231 g/mol  logS: -2.0195  SlogP: 0.221254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265115  Sterimol/B1: 2.11602  Sterimol/B2: 2.49626  Sterimol/B3: 4.27934
  Sterimol/B4: 5.05753  Sterimol/L: 16.438 
 
 Surface and Volume Properties
  Accessible surface: 465.977  Positive charged surface: 254.165  Negative charged surface: 211.813  Volume: 217.875
  Hydrophobic surface: 243.806  Hydrophilic surface: 222.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00082609
ASINEX-ZINC00148570