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ASINEX-ZINC01697994

 MMsINC code: MMs00255797
Type: Neutral
Formula: C9H9NO2
SMILES:   O=C1C2=C(NC(=O)C=C2)CCC1
InChI:   InChI=1/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h4-5H,1-3H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.44453  SlogP: 0.6795  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658137  Sterimol/B1: 2.89373  Sterimol/B2: 2.95555  Sterimol/B3: 3.03553
  Sterimol/B4: 5.20912  Sterimol/L: 9.99458 
 
 Surface and Volume Properties
  Accessible surface: 327.497  Positive charged surface: 193.937  Negative charged surface: 133.561  Volume: 151.25
  Hydrophobic surface: 217.871  Hydrophilic surface: 109.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.