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PUBCHEM-ZINC01257585

 MMsINC code: MMs02791753
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9975 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: 0.0355953  Sterimol/B1: 2.55524  Sterimol/B2: 2.6678  Sterimol/B3: 3.5147
  Sterimol/B4: 7.19279  Sterimol/L: 14.118 
 
 Surface and Volume Properties
  Accessible surface: 453.123  Positive charged surface: 257.054  Negative charged surface: 184.997  Volume: 224.125
  Hydrophobic surface: 295.333  Hydrophilic surface: 157.79
 
 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


MMs02791754
PUBCHEM-ZINC01257585