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PUBCHEM-ZINC05444875

 MMsINC code: MMs03271255
Type: Neutral
Formula: C15H17NO2
SMILES:   OC(=O)c1c2c(nc(CC)c1C)c(C)c(cc2)C
InChI:   InChI=1/C15H17NO2/c1-5-12-10(4)13(15(17)18)11-7-6-8(2)9(3)14(11)16-12/h6-7H,5H2,1-4H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -3.25284  SlogP: 3.42063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611462  Sterimol/B1: 2.03812  Sterimol/B2: 2.25664  Sterimol/B3: 3.80072
  Sterimol/B4: 8.0942  Sterimol/L: 12.0112 
 
 Surface and Volume Properties
  Accessible surface: 473.729  Positive charged surface: 280.11  Negative charged surface: 187.583  Volume: 245
  Hydrophobic surface: 360.545  Hydrophilic surface: 113.184
 
 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


MMs03271256
PUBCHEM-ZINC05444875