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PUBCHEM-ZINC03870284

 MMsINC code: MMs03079435
Type: Neutral
Formula: C5H7NO2
SMILES:   OC(=O)C1N=CCC1
InChI:   InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: 0.05377  SlogP: 0.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141023  Sterimol/B1: 2.57106  Sterimol/B2: 2.95022  Sterimol/B3: 3.21312
  Sterimol/B4: 3.69944  Sterimol/L: 8.84285 
 
 Surface and Volume Properties
  Accessible surface: 276.79  Positive charged surface: 191.642  Negative charged surface: 85.1483  Volume: 106.125
  Hydrophobic surface: 137.31  Hydrophilic surface: 139.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03079436
PUBCHEM-ZINC03870284