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PUBCHEM-ZINC02061835

MMsINC code: MMs02867926

Type: Neutral
Formula: C15H23NO
SMILES:   O=C(NCCC(C)C)C(CC)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-4-14(13-8-6-5-7-9-13)15(17)16-11-10-12(2)3/h5-9,12,14H,4,10-11H2,1-3H3,(H,16,17)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.6472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -3.86889  SlogP: 3.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784065  Sterimol/B1: 2.13401  Sterimol/B2: 2.49761  Sterimol/B3: 4.40327
  Sterimol/B4: 6.56798  Sterimol/L: 15.627 
 
 Surface and Volume Properties
  Accessible surface: 515.225  Positive charged surface: 353.935  Negative charged surface: 161.29  Volume: 261.625
  Hydrophobic surface: 419.855  Hydrophilic surface: 95.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.