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NCID-ZINC01614889

 MMsINC code: MMs02264677
Type: Neutral
Formula: C12H24N2O2
SMILES:   O(C(CN(CC)CC)C)C(=O)CCN1CC1
InChI:   InChI=1/C12H24N2O2/c1-4-13(5-2)10-11(3)16-12(15)6-7-14-8-9-14/h11H,4-10H2,1-3H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=35.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.336 g/mol  logS: -0.80688  SlogP: 0.9656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13768  Sterimol/B1: 1.969  Sterimol/B2: 2.47964  Sterimol/B3: 5.76628
  Sterimol/B4: 7.34222  Sterimol/L: 13.9997 
 
 Surface and Volume Properties
  Accessible surface: 514.998  Positive charged surface: 369.531  Negative charged surface: 145.467  Volume: 254.125
  Hydrophobic surface: 418.508  Hydrophilic surface: 96.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02264678
NCID-ZINC01614889