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PUBCHEM-ZINC05358099

 MMsINC code: MMs03247682
Type: Neutral
Formula: C6H11NO2
SMILES:   O=C(C(N=O)C(C)C)C
InChI:   InChI=1/C6H11NO2/c1-4(2)6(7-9)5(3)8/h4,6H,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -1.08742  SlogP: 1.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176125  Sterimol/B1: 2.32055  Sterimol/B2: 2.71856  Sterimol/B3: 3.01119
  Sterimol/B4: 6.27829  Sterimol/L: 8.99308 
 
 Surface and Volume Properties
  Accessible surface: 304.873  Positive charged surface: 161.556  Negative charged surface: 143.317  Volume: 131.125
  Hydrophobic surface: 229.717  Hydrophilic surface: 75.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.