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PUBCHEM-ZINC06293197

 MMsINC code: MMs03660686
Type: Neutral
Formula: C4H9NO
SMILES:   O1CC(N)CC1
InChI:   InChI=1/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 87.122 g/mol  logS: 0.22485  SlogP: -0.266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218393  Sterimol/B1: 2.24498  Sterimol/B2: 2.594  Sterimol/B3: 2.9278
  Sterimol/B4: 4.57403  Sterimol/L: 7.93147 
 
 Surface and Volume Properties
  Accessible surface: 252.895  Positive charged surface: 218.463  Negative charged surface: 34.4326  Volume: 94
  Hydrophobic surface: 175.688  Hydrophilic surface: 77.207
 
 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


MMs03660687
PUBCHEM-ZINC06293197