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PUBCHEM-ZINC02578759

 MMsINC code: MMs02903833
Type: Neutral
Formula: C6H9NO2
SMILES:   OC(=O)C1NCC=CC1
InChI:   InChI=1/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.143 g/mol  logS: 0.1101  SlogP: -0.0109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138564  Sterimol/B1: 2.56614  Sterimol/B2: 2.57078  Sterimol/B3: 3.07712
  Sterimol/B4: 4.48419  Sterimol/L: 9.91439 
 
 Surface and Volume Properties
  Accessible surface: 295.981  Positive charged surface: 203.436  Negative charged surface: 92.5447  Volume: 122.5
  Hydrophobic surface: 135.784  Hydrophilic surface: 160.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.