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ACROSORGANICS-ZINC02041061

MMsINC code: MMs00012715

Type: Neutral
Formula: C5H9NO
SMILES:   O=C=NCCCC
InChI:   InChI=1/C5H9NO/c1-2-3-4-6-5-7/h2-4H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.18212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 99.133 g/mol  logS: -0.53553  SlogP: 1.1223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105346  Sterimol/B1: 2.42641  Sterimol/B2: 2.70096  Sterimol/B3: 2.95728
  Sterimol/B4: 3.35049  Sterimol/L: 10.861 
 
 Surface and Volume Properties
  Accessible surface: 291.805  Positive charged surface: 204.506  Negative charged surface: 87.2996  Volume: 109.5
  Hydrophobic surface: 168.978  Hydrophilic surface: 122.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.