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NCID-ZINC01757001

 MMsINC code: MMs02365190
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C1N(CC1)C
InChI:   InChI=1/C5H9NO2/c1-6-3-2-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.16512  SlogP: -0.2249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172421  Sterimol/B1: 2.40458  Sterimol/B2: 2.84178  Sterimol/B3: 3.02453
  Sterimol/B4: 4.9107  Sterimol/L: 8.91978 
 
 Surface and Volume Properties
  Accessible surface: 288.634  Positive charged surface: 130.317  Negative charged surface: 55.142  Volume: 113.25
  Hydrophobic surface: 177.057  Hydrophilic surface: 111.577
 
 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: no related molecules available.