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PUBCHEM-ZINC05751134

 MMsINC code: MMs03370631
Type: Neutral
Formula: C13H21NO
SMILES:   O=CNC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H21NO/c1-9(14-8-15)13-5-10-2-11(6-13)4-12(3-10)7-13/h8-12H,2-7H2,1H3,(H,14,15)/t9-,10-,11+,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=40.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.70432  SlogP: 2.3373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296085  Sterimol/B1: 2.29675  Sterimol/B2: 3.79561  Sterimol/B3: 4.1015
  Sterimol/B4: 5.4737  Sterimol/L: 10.9552 
 
 Surface and Volume Properties
  Accessible surface: 393.711  Positive charged surface: 307.816  Negative charged surface: 85.8949  Volume: 217.5
  Hydrophobic surface: 306.083  Hydrophilic surface: 87.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.