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PUBCHEM-ZINC06020341

 MMsINC code: MMs03495403
Type: Neutral
Formula: C3H7NO
SMILES:   O=CC(N)C
InChI:   InChI=1/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: 0.35834  SlogP: -0.4675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.389089  Sterimol/B1: 2.45784  Sterimol/B2: 2.56809  Sterimol/B3: 3.17883
  Sterimol/B4: 4.42913  Sterimol/L: 7.42859 
 
 Surface and Volume Properties
  Accessible surface: 231.845  Positive charged surface: 158.831  Negative charged surface: 73.0139  Volume: 77.75
  Hydrophobic surface: 90.6959  Hydrophilic surface: 141.1491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.