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PUBCHEM-ZINC01257585

 MMsINC code: MMs02791754
Type: Ionized
Formula: C14H12NO2-
SMILES:   O=C([O-])Cc1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C14H13NO2/c15-13-6-2-5-12(9-13)11-4-1-3-10(7-11)8-14(16)17/h1-7,9H,8,15H2,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.255 g/mol  logS: -3.82346  SlogP: 1.22817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660718  Sterimol/B1: 2.097  Sterimol/B2: 2.36466  Sterimol/B3: 3.96841
  Sterimol/B4: 6.61229  Sterimol/L: 13.7739 
 
 Surface and Volume Properties
  Accessible surface: 451.266  Positive charged surface: 243.653  Negative charged surface: 203.001  Volume: 224
  Hydrophobic surface: 302.269  Hydrophilic surface: 148.997
 
 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:


MMs02791753
PUBCHEM-ZINC01257585