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PUBCHEM-ZINC03748422

 MMsINC code: MMs03068895
Type: Neutral
Formula: C17H15NO2
SMILES:   OC(=O)c1c2n(cc1-c1cc(ccc1C)C)C=CC=C2
InChI:   InChI=1/C17H15NO2/c1-11-6-7-12(2)13(9-11)14-10-18-8-4-3-5-15(18)16(14)17(19)20/h3-10H,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.312 g/mol  logS: -4.11944  SlogP: 3.96764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118335  Sterimol/B1: 2.2294  Sterimol/B2: 3.43151  Sterimol/B3: 4.59941
  Sterimol/B4: 6.93224  Sterimol/L: 14.0488 
 
 Surface and Volume Properties
  Accessible surface: 495.065  Positive charged surface: 263.967  Negative charged surface: 231.098  Volume: 263.875
  Hydrophobic surface: 407.837  Hydrophilic surface: 87.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03068896
PUBCHEM-ZINC03748422