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PUBCHEM-ZINC05973657

 MMsINC code: MMs03469259
Type: Neutral
Formula: C7H16N2O2
SMILES:   O(C(=O)C(N)CN)CCCC
InChI:   InChI=1/C7H16N2O2/c1-2-3-4-11-7(10)6(9)5-8/h6H,2-5,8-9H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.42563  SlogP: -0.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476397  Sterimol/B1: 2.8483  Sterimol/B2: 2.90887  Sterimol/B3: 3.09913
  Sterimol/B4: 4.0037  Sterimol/L: 13.597 
 
 Surface and Volume Properties
  Accessible surface: 401.081  Positive charged surface: 317.765  Negative charged surface: 83.3162  Volume: 168.375
  Hydrophobic surface: 229.757  Hydrophilic surface: 171.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03469260
PUBCHEM-ZINC05973657