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PUBCHEM-ZINC05757183

 MMsINC code: MMs03372414
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)Cc1ccccc1-c1ccccc1N
InChI:   InChI=1/C14H13NO2/c15-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14(16)17/h1-8H,9,15H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.56301  SlogP: 2.56287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.312074  Sterimol/B1: 3.56805  Sterimol/B2: 3.71772  Sterimol/B3: 4.3721
  Sterimol/B4: 6.1243  Sterimol/L: 12.151 
 
 Surface and Volume Properties
  Accessible surface: 432.124  Positive charged surface: 258.336  Negative charged surface: 172.941  Volume: 222.75
  Hydrophobic surface: 307.05  Hydrophilic surface: 125.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03372415
PUBCHEM-ZINC05757183