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ASINEX-ZINC02119200

 MMsINC code: MMs00263970
Type: Neutral
Formula: C13H21NO
SMILES:   o1cccc1CNC(CCC=C(C)C)C
InChI:   InChI=1/C13H21NO/c1-11(2)6-4-7-12(3)14-10-13-8-5-9-15-13/h5-6,8-9,12,14H,4,7,10H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=30.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.317 g/mol  logS: -3.07178  SlogP: 3.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904973  Sterimol/B1: 2.17106  Sterimol/B2: 3.25335  Sterimol/B3: 3.47077
  Sterimol/B4: 7.79873  Sterimol/L: 15.0618 
 
 Surface and Volume Properties
  Accessible surface: 490.88  Positive charged surface: 317.734  Negative charged surface: 173.146  Volume: 238.75
  Hydrophobic surface: 429.554  Hydrophilic surface: 61.326
 
 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


MMs00263971
ASINEX-ZINC02119200