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AURORAFEINCHEMIE-ZINC01758953

 MMsINC code: MMs00448953
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-/m1/s1

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Potential Energy
Epot(MMFF94)=60.1384 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: 0.119103  Sterimol/B1: 2.01551  Sterimol/B2: 3.03894  Sterimol/B3: 3.69123
  Sterimol/B4: 6.66555  Sterimol/L: 12.6733 
 
 Surface and Volume Properties
  Accessible surface: 439.434  Positive charged surface: 353.655  Negative charged surface: 85.7786  Volume: 221.25
  Hydrophobic surface: 352.327  Hydrophilic surface: 87.107
 
 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


MMs00448954
AURORAFEINCHEMIE-ZINC01758953