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PUBCHEM-ZINC05462528

 MMsINC code: MMs03276777
Type: Neutral
Formula: C12H23NO
SMILES:   O=C(NCCCCCC)C1CCCC1
InChI:   InChI=1/C12H23NO/c1-2-3-4-7-10-13-12(14)11-8-5-6-9-11/h11H,2-10H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -3.17705  SlogP: 2.8731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348673  Sterimol/B1: 2.95216  Sterimol/B2: 3.10441  Sterimol/B3: 3.24459
  Sterimol/B4: 4.19834  Sterimol/L: 16.9082 
 
 Surface and Volume Properties
  Accessible surface: 481.216  Positive charged surface: 383.714  Negative charged surface: 97.5018  Volume: 228.375
  Hydrophobic surface: 419.926  Hydrophilic surface: 61.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.