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CHEMBRIDGE-ZINC03684095

 MMsINC code: MMs00754530
Type: Neutral
Formula: C12H23NO
SMILES:   OCCN(CC1CCC=CC1)CCC
InChI:   InChI=1/C12H23NO/c1-2-8-13(9-10-14)11-12-6-4-3-5-7-12/h3-4,12,14H,2,5-11H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=37.5325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.322 g/mol  logS: -0.82492  SlogP: 2.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184774  Sterimol/B1: 2.26568  Sterimol/B2: 3.86173  Sterimol/B3: 3.97686
  Sterimol/B4: 7.92928  Sterimol/L: 11.8262 
 
 Surface and Volume Properties
  Accessible surface: 445.003  Positive charged surface: 356.534  Negative charged surface: 88.4689  Volume: 226.875
  Hydrophobic surface: 351.027  Hydrophilic surface: 93.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00754531
CHEMBRIDGE-ZINC03684095