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NCID-ZINC01713153

 MMsINC code: MMs02339729
Type: Neutral
Formula: C12H21NO2
SMILES:   O=C(CC1N(C)C(CCC1)CC(=O)C)C
InChI:   InChI=1/C12H21NO2/c1-9(14)7-11-5-4-6-12(13(11)3)8-10(2)15/h11-12H,4-8H2,1-3H3/t11-,12+

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Potential Energy
Epot(MMFF94)=36.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -0.68384  SlogP: 1.7975  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0621914  Sterimol/B1: 2.84732  Sterimol/B2: 2.97564  Sterimol/B3: 3.43551
  Sterimol/B4: 5.30756  Sterimol/L: 14.3935 
 
 Surface and Volume Properties
  Accessible surface: 441.014  Positive charged surface: 323.32  Negative charged surface: 117.695  Volume: 224.875
  Hydrophobic surface: 380.008  Hydrophilic surface: 61.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02339730
NCID-ZINC01713153