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ACROSORGANICS-ZINC00165989

 MMsINC code: MMs00006373
Type: Neutral
Formula: C6H11NO2
SMILES:   O(C(=O)\C=C(\NC)/C)C
InChI:   InChI=1/C6H11NO2/c1-5(7-2)4-6(8)9-3/h4,7H,1-3H3/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.34438  SlogP: 0.2826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372856  Sterimol/B1: 2.3515  Sterimol/B2: 2.419  Sterimol/B3: 2.49237
  Sterimol/B4: 5.40909  Sterimol/L: 10.6896 
 
 Surface and Volume Properties
  Accessible surface: 327.06  Positive charged surface: 257.505  Negative charged surface: 69.5546  Volume: 134.125
  Hydrophobic surface: 278.501  Hydrophilic surface: 48.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00006374
ACROSORGANICS-ZINC00165989