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PUBCHEM-ZINC05807638

 MMsINC code: MMs03393821
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-/m1/s1

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Potential Energy
Epot(MMFF94)=43.2923 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: 0.0930272  Sterimol/B1: 1.9884  Sterimol/B2: 2.77353  Sterimol/B3: 4.93085
  Sterimol/B4: 7.6609  Sterimol/L: 14.6715 
 
 Surface and Volume Properties
  Accessible surface: 512.188  Positive charged surface: 367.331  Negative charged surface: 144.857  Volume: 252.25
  Hydrophobic surface: 414.635  Hydrophilic surface: 97.553
 
 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


MMs03393822
PUBCHEM-ZINC05807638