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PUBCHEM-ZINC03159846

 MMsINC code: MMs03003122
Type: Neutral
Formula: C16H23NO
SMILES:   O=C(NCCCCCC)C1CC1c1ccccc1
InChI:   InChI=1/C16H23NO/c1-2-3-4-8-11-17-16(18)15-12-14(15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3,(H,17,18)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.64877  SlogP: 3.4866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428584  Sterimol/B1: 2.72746  Sterimol/B2: 3.27257  Sterimol/B3: 4.2701
  Sterimol/B4: 4.90982  Sterimol/L: 19.4591 
 
 Surface and Volume Properties
  Accessible surface: 556.432  Positive charged surface: 381.005  Negative charged surface: 175.427  Volume: 274.5
  Hydrophobic surface: 467.389  Hydrophilic surface: 89.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.