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CHEMDIV-ZINC03633934

 MMsINC code: MMs00912344
Type: Neutral
Formula: C16H15NO2
SMILES:   OC(=O)c1cc2c3c(n(c2cc1)CCC)cccc3
InChI:   InChI=1/C16H15NO2/c1-2-9-17-14-6-4-3-5-12(14)13-10-11(16(18)19)7-8-15(13)17/h3-8,10H,2,9H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.301 g/mol  logS: -3.91385  SlogP: 4.1691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378324  Sterimol/B1: 2.3037  Sterimol/B2: 2.43455  Sterimol/B3: 3.13689
  Sterimol/B4: 9.24624  Sterimol/L: 13.4771 
 
 Surface and Volume Properties
  Accessible surface: 478.506  Positive charged surface: 272.948  Negative charged surface: 194.438  Volume: 250.625
  Hydrophobic surface: 358.201  Hydrophilic surface: 120.305
 
 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


MMs00912345
CHEMDIV-ZINC03633934