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ENAMINE-ZINC03306816

 MMsINC code: MMs01361613
Type: Neutral
Formula: C14H21NO2
SMILES:   o1cccc1C(=O)CN(CC)C1CCCCC1
InChI:   InChI=1/C14H21NO2/c1-2-15(12-7-4-3-5-8-12)11-13(16)14-9-6-10-17-14/h6,9-10,12H,2-5,7-8,11H2,1H3

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Potential Energy
Epot(MMFF94)=56.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.1376  SlogP: 3.1169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117492  Sterimol/B1: 2.38949  Sterimol/B2: 3.73685  Sterimol/B3: 3.74809
  Sterimol/B4: 7.66951  Sterimol/L: 13.8046 
 
 Surface and Volume Properties
  Accessible surface: 474.613  Positive charged surface: 320.214  Negative charged surface: 154.399  Volume: 249.125
  Hydrophobic surface: 420.4  Hydrophilic surface: 54.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01361614
ENAMINE-ZINC03306816