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NCID-ZINC01723772

 MMsINC code: MMs02347936
Type: Neutral
Formula: C4H10N2O2
SMILES:   OCCC(N)C(=O)N
InChI:   InChI=1/C4H10N2O2/c5-3(1-2-7)4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=21.8025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.44031  SlogP: -1.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133699  Sterimol/B1: 2.49944  Sterimol/B2: 2.53205  Sterimol/B3: 3.35863
  Sterimol/B4: 4.24035  Sterimol/L: 9.81611 
 
 Surface and Volume Properties
  Accessible surface: 293.154  Positive charged surface: 212.243  Negative charged surface: 80.9112  Volume: 112.625
  Hydrophobic surface: 84.5324  Hydrophilic surface: 208.6216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02347937
NCID-ZINC01723772