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PUBCHEM-ZINC05757208

 MMsINC code: MMs03372454
Type: Neutral
Formula: C14H13NO2
SMILES:   OC(=O)Cc1cc(ccc1)-c1ccccc1N
InChI:   InChI=1/C14H13NO2/c15-13-7-2-1-6-12(13)11-5-3-4-10(8-11)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)=65.4996 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: 0.12838  Sterimol/B1: 2.38728  Sterimol/B2: 2.40333  Sterimol/B3: 4.2882
  Sterimol/B4: 6.52574  Sterimol/L: 13.3098 
 
 Surface and Volume Properties
  Accessible surface: 447.144  Positive charged surface: 266.93  Negative charged surface: 176.314  Volume: 224.5
  Hydrophobic surface: 309.727  Hydrophilic surface: 137.417
 
 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


MMs03372455
PUBCHEM-ZINC05757208