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PUBCHEM-ZINC05897181

 MMsINC code: MMs03434138
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC1CC1)CCC1CCCCC1
InChI:   InChI=1/C12H21NO/c14-12(13-11-7-8-11)9-6-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -3.5139  SlogP: 2.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487982  Sterimol/B1: 2.6661  Sterimol/B2: 3.43575  Sterimol/B3: 3.44647
  Sterimol/B4: 4.31996  Sterimol/L: 14.7814 
 
 Surface and Volume Properties
  Accessible surface: 451.91  Positive charged surface: 344.071  Negative charged surface: 107.84  Volume: 219.375
  Hydrophobic surface: 360.206  Hydrophilic surface: 91.704
 
 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.