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PUBCHEM-ZINC06858887

 MMsINC code: MMs03878407
Type: Neutral
Formula: C15H21NO2
SMILES:   OC(=O)c1cc2CCCN(c2cc1)CCC(C)C
InChI:   InChI=1/C15H21NO2/c1-11(2)7-9-16-8-3-4-12-10-13(15(17)18)5-6-14(12)16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.22675  SlogP: 3.18347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629335  Sterimol/B1: 1.969  Sterimol/B2: 3.45925  Sterimol/B3: 4.61613
  Sterimol/B4: 6.57197  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 490.168  Positive charged surface: 338.166  Negative charged surface: 152.002  Volume: 256.875
  Hydrophobic surface: 346.393  Hydrophilic surface: 143.775
 
 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


MMs03878408
PUBCHEM-ZINC06858887