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CHEMBLOCK-ZINC00053640

 MMsINC code: MMs00490376
Type: Neutral
Formula: C13H21NO2
SMILES:   OC(=O)C12CC3(CC(C1)CC(C3)C2)CCN
InChI:   InChI=1/C13H21NO2/c14-2-1-12-4-9-3-10(5-12)7-13(6-9,8-12)11(15)16/h9-10H,1-8,14H2,(H,15,16)/t9-,10+,12-,13-

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Potential Energy
Epot(MMFF94)=41.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.43849  SlogP: 2.0064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226398  Sterimol/B1: 2.20285  Sterimol/B2: 3.6087  Sterimol/B3: 3.7595
  Sterimol/B4: 6.68668  Sterimol/L: 12.736 
 
 Surface and Volume Properties
  Accessible surface: 411.653  Positive charged surface: 321.402  Negative charged surface: 90.2518  Volume: 222.875
  Hydrophobic surface: 261.899  Hydrophilic surface: 149.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.