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PUBCHEM-ZINC03650747

 MMsINC code: MMs03033941
Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(C(N)CC(N)C=O)C
InChI:   InChI=1/C6H14N2O2/c1-4(10)6(8)2-5(7)3-9/h3-6,10H,2,7-8H2,1H3/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=37.2947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.66775  SlogP: -1.3892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186362  Sterimol/B1: 3.1576  Sterimol/B2: 3.21268  Sterimol/B3: 3.44164
  Sterimol/B4: 3.64685  Sterimol/L: 11.1958 
 
 Surface and Volume Properties
  Accessible surface: 340.536  Positive charged surface: 245.02  Negative charged surface: 95.5162  Volume: 147.125
  Hydrophobic surface: 123.492  Hydrophilic surface: 217.044
 
 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


MMs03033942
PUBCHEM-ZINC03650747