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PUBCHEM-ZINC01529387

MMsINC code: MMs02812878

Type: Neutral
Formula: C3H7NO
SMILES:   O=CCCN
InChI:   InChI=1/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-0.489381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: 0.80363  SlogP: -0.4659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155862  Sterimol/B1: 2.13699  Sterimol/B2: 2.38452  Sterimol/B3: 2.51209
  Sterimol/B4: 3.16503  Sterimol/L: 8.43892 
 
 Surface and Volume Properties
  Accessible surface: 237.43  Positive charged surface: 177.412  Negative charged surface: 60.0177  Volume: 78
  Hydrophobic surface: 107.669  Hydrophilic surface: 129.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02812879
PUBCHEM-ZINC01529387