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PHARMEK-ZINC04427444

 MMsINC code: MMs02624972
Type: Neutral
Formula: C12H21NO2
SMILES:   O1CC2CC(C(=CC2)C)C1CNCCO
InChI:   InChI=1/C12H21NO2/c1-9-2-3-10-6-11(9)12(15-8-10)7-13-4-5-14/h2,10-14H,3-8H2,1H3/t10-,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=62.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -0.34798  SlogP: 0.9396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129751  Sterimol/B1: 2.03255  Sterimol/B2: 2.69926  Sterimol/B3: 4.06815
  Sterimol/B4: 6.42116  Sterimol/L: 12.6781 
 
 Surface and Volume Properties
  Accessible surface: 439.892  Positive charged surface: 356.998  Negative charged surface: 82.8933  Volume: 220.625
  Hydrophobic surface: 349.573  Hydrophilic surface: 90.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02624973
PHARMEK-ZINC04427444