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PUBCHEM-ZINC05420064

 MMsINC code: MMs03263592
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)c1ccccc1Nc1cc(ccc1)C
InChI:   InChI=1/C14H13NO2/c1-10-5-4-6-11(9-10)15-13-8-3-2-7-12(13)14(16)17/h2-9,15H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.263 g/mol  logS: -3.44852  SlogP: 3.43682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137721  Sterimol/B1: 2.83515  Sterimol/B2: 3.92291  Sterimol/B3: 4.74852
  Sterimol/B4: 5.444  Sterimol/L: 13.352 
 
 Surface and Volume Properties
  Accessible surface: 445.26  Positive charged surface: 267.538  Negative charged surface: 177.722  Volume: 223.75
  Hydrophobic surface: 349.741  Hydrophilic surface: 95.519
 
 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


MMs03263593
PUBCHEM-ZINC05420064