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NCID-ZINC05120964

 MMsINC code: MMs02443180
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8083 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: 0.424578  Sterimol/B1: 2.3273  Sterimol/B2: 3.31645  Sterimol/B3: 4.03623
  Sterimol/B4: 4.36459  Sterimol/L: 8.01831 
 
 Surface and Volume Properties
  Accessible surface: 277.939  Positive charged surface: 190.798  Negative charged surface: 87.1416  Volume: 110.25
  Hydrophobic surface: 144.503  Hydrophilic surface: 133.436
 
 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.