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ASINEX-ZINC02389259

 MMsINC code: MMs00270764
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C13H15NO2/c1-4-14-9(3)8(2)11-7-10(13(15)16)5-6-12(11)14/h5-7H,4H2,1-3H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.59971  SlogP: 1.90794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590122  Sterimol/B1: 2.16362  Sterimol/B2: 2.29274  Sterimol/B3: 3.47833
  Sterimol/B4: 7.28685  Sterimol/L: 11.9989 
 
 Surface and Volume Properties
  Accessible surface: 424.917  Positive charged surface: 231.315  Negative charged surface: 188.627  Volume: 218
  Hydrophobic surface: 307.694  Hydrophilic surface: 117.223
 
 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:


MMs00270763
ASINEX-ZINC02389259