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PUBCHEM-ZINC03647809

 MMsINC code: MMs03033295
Type: Neutral
Formula: C7H16N2O2
SMILES:   OC(C(N)C)CCC(N)C=O
InChI:   InChI=1/C7H16N2O2/c1-5(8)7(11)3-2-6(9)4-10/h4-7,11H,2-3,8-9H2,1H3/t5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=35.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: 0.46598  SlogP: -0.9991  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.141528  Sterimol/B1: 1.99456  Sterimol/B2: 3.00885  Sterimol/B3: 3.99821
  Sterimol/B4: 4.47108  Sterimol/L: 12.1423 
 
 Surface and Volume Properties
  Accessible surface: 372.419  Positive charged surface: 278.429  Negative charged surface: 93.9899  Volume: 165.75
  Hydrophobic surface: 152.549  Hydrophilic surface: 219.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03033296
PUBCHEM-ZINC03647809