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PUBCHEM-ZINC05854849

 MMsINC code: MMs03419028
Type: Neutral
Formula: C7H14N2O3
SMILES:   O(C(=O)C(N)CON=C(C)C)C
InChI:   InChI=1/C7H14N2O3/c1-5(2)9-12-4-6(8)7(10)11-3/h6H,4,8H2,1-3H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.26369  SlogP: -0.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574971  Sterimol/B1: 2.56032  Sterimol/B2: 3.12115  Sterimol/B3: 3.58878
  Sterimol/B4: 4.41272  Sterimol/L: 13.5579 
 
 Surface and Volume Properties
  Accessible surface: 415.59  Positive charged surface: 315.916  Negative charged surface: 99.6746  Volume: 171.25
  Hydrophobic surface: 302.441  Hydrophilic surface: 113.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.