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PUBCHEM-ZINC06145058

 MMsINC code: MMs03562247
Type: Neutral
Formula: C3H6NO+
SMILES:   O=[C+]N(C)C
InChI:   InChI=1/C3H6NO/c1-4(2)3-5/h1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 72.087 g/mol  logS: 0.26846  SlogP: -0.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166341  Sterimol/B1: 2.37484  Sterimol/B2: 2.51305  Sterimol/B3: 2.55735
  Sterimol/B4: 5.04081  Sterimol/L: 6.83824 
 
 Surface and Volume Properties
  Accessible surface: 235.822  Positive charged surface: 195.294  Negative charged surface: 40.5279  Volume: 81.25
  Hydrophobic surface: 160.732  Hydrophilic surface: 75.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.