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PUBCHEM-ZINC06491078

 MMsINC code: MMs03764720
Type: Neutral
Formula: C5H9NO2
SMILES:   O1CCC(N)(C)C1=O
InChI:   InChI=1/C5H9NO2/c1-5(6)2-3-8-4(5)7/h2-3,6H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.36789  SlogP: -0.3493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.428354  Sterimol/B1: 2.17221  Sterimol/B2: 3.29004  Sterimol/B3: 3.46641
  Sterimol/B4: 4.41362  Sterimol/L: 7.92257 
 
 Surface and Volume Properties
  Accessible surface: 276.853  Positive charged surface: 187.966  Negative charged surface: 88.887  Volume: 109.625
  Hydrophobic surface: 146.855  Hydrophilic surface: 129.998
 
 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.