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PUBCHEM-ZINC05663337

 MMsINC code: MMs03339463
Type: Neutral
Formula: C6H9NO3
SMILES:   O1CCC(NC(=O)C)C1=O
InChI:   InChI=1/C6H9NO3/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.142 g/mol  logS: -0.52925  SlogP: -0.562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119559  Sterimol/B1: 2.68915  Sterimol/B2: 2.94278  Sterimol/B3: 3.33726
  Sterimol/B4: 4.33037  Sterimol/L: 10.7038 
 
 Surface and Volume Properties
  Accessible surface: 316.53  Positive charged surface: 208.201  Negative charged surface: 108.329  Volume: 129.375
  Hydrophobic surface: 202.769  Hydrophilic surface: 113.761
 
 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.