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PUBCHEM-ZINC03757160

 MMsINC code: MMs03071713
Type: Ionized
Formula: C13H12NO2-
SMILES:   O=C([O-])c1cc(nc2c1cc(cc2)CC)C
InChI:   InChI=1/C13H13NO2/c1-3-9-4-5-12-10(7-9)11(13(15)16)6-8(2)14-12/h4-7H,3H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.244 g/mol  logS: -3.5058  SlogP: 1.46909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471715  Sterimol/B1: 2.08251  Sterimol/B2: 3.66386  Sterimol/B3: 4.69076
  Sterimol/B4: 5.17616  Sterimol/L: 13.1426 
 
 Surface and Volume Properties
  Accessible surface: 433.856  Positive charged surface: 242.062  Negative charged surface: 185.854  Volume: 209.75
  Hydrophobic surface: 313.498  Hydrophilic surface: 120.358
 
 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:


MMs03071712
PUBCHEM-ZINC03757160