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ENAMINE-ZINC03268239

 MMsINC code: MMs01340859
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)c1c2c(nc(CCC)c1CC)cccc2
InChI:   InChI=1/C15H17NO2/c1-3-7-12-10(4-2)14(15(17)18)11-8-5-6-9-13(11)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.64889  SlogP: 3.44784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10659  Sterimol/B1: 2.92352  Sterimol/B2: 3.44602  Sterimol/B3: 4.08513
  Sterimol/B4: 6.44202  Sterimol/L: 13.0046 
 
 Surface and Volume Properties
  Accessible surface: 470.099  Positive charged surface: 282.129  Negative charged surface: 182.792  Volume: 247.25
  Hydrophobic surface: 335.434  Hydrophilic surface: 134.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01340860
ENAMINE-ZINC03268239