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PUBCHEM-ZINC00357406

 MMsINC code: MMs02662048
Type: Neutral
Formula: C12H19NO
SMILES:   O=C(NCCC=1CCCCC=1)C1CC1
InChI:   InChI=1/C12H19NO/c14-12(11-6-7-11)13-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.03932  SlogP: 2.4031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631036  Sterimol/B1: 2.99585  Sterimol/B2: 3.54301  Sterimol/B3: 3.61491
  Sterimol/B4: 3.6161  Sterimol/L: 14.854 
 
 Surface and Volume Properties
  Accessible surface: 453.266  Positive charged surface: 331.402  Negative charged surface: 121.865  Volume: 215.5
  Hydrophobic surface: 350.501  Hydrophilic surface: 102.765
 
 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.