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ASINEX-ZINC01848248

 MMsINC code: MMs00259153
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])Cc1c2c([nH]c1C)cc(cc2C)C
InChI:   InChI=1/C13H15NO2/c1-7-4-8(2)13-10(6-12(15)16)9(3)14-11(13)5-7/h4-5,14H,6H2,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -3.22733  SlogP: 1.38553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575252  Sterimol/B1: 2.92377  Sterimol/B2: 3.20206  Sterimol/B3: 3.8176
  Sterimol/B4: 5.51535  Sterimol/L: 12.2307 
 
 Surface and Volume Properties
  Accessible surface: 424.974  Positive charged surface: 236.012  Negative charged surface: 184.111  Volume: 217.875
  Hydrophobic surface: 321.898  Hydrophilic surface: 103.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00259152
ASINEX-ZINC01848248