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PUBCHEM-ZINC05383077

 MMsINC code: MMs03253453
Type: Neutral
Formula: C5H9NO
SMILES:   O=C(NC1CC1)C
InChI:   InChI=1/C5H9NO/c1-4(7)6-5-2-3-5/h5H,2-3H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.32285  SlogP: 0.2849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120755  Sterimol/B1: 2.67554  Sterimol/B2: 2.79883  Sterimol/B3: 2.95228
  Sterimol/B4: 3.64873  Sterimol/L: 9.37402 
 
 Surface and Volume Properties
  Accessible surface: 289.363  Positive charged surface: 190.127  Negative charged surface: 99.2361  Volume: 108.5
  Hydrophobic surface: 187.473  Hydrophilic surface: 101.89
 
 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: no related molecules available.