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PUBCHEM-ZINC05848209

MMsINC code: MMs03415068

Type: Neutral
Formula: C4H8NO-
SMILES:   O1CC[N-]CC1
InChI:   InChI=1/C4H8NO/c1-3-6-4-2-5-1/h1-4H2/q-1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.114 g/mol  logS: 0.32665  SlogP: 0.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212754  Sterimol/B1: 2.52818  Sterimol/B2: 2.53094  Sterimol/B3: 2.77973
  Sterimol/B4: 3.7301  Sterimol/L: 7.15591 
 
 Surface and Volume Properties
  Accessible surface: 244.19  Positive charged surface: 184.059  Negative charged surface: 60.1304  Volume: 91
  Hydrophobic surface: 209.554  Hydrophilic surface: 34.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.