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NCID-ZINC01597362

MMsINC code: MMs02251236

Type: Neutral
Formula: C3H7NO
SMILES:   O=CNCC
InChI:   InChI=1/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-5.50375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: 0.0134  SlogP: -0.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939736  Sterimol/B1: 2.37492  Sterimol/B2: 2.37532  Sterimol/B3: 2.54433
  Sterimol/B4: 3.02916  Sterimol/L: 8.27353 
 
 Surface and Volume Properties
  Accessible surface: 238.478  Positive charged surface: 181.704  Negative charged surface: 56.773  Volume: 78.375
  Hydrophobic surface: 125.619  Hydrophilic surface: 112.859
 
 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.