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PUBCHEM-ZINC05930173

 MMsINC code: MMs03448953
Type: Neutral
Formula: C9H9NO2
SMILES:   O1C(c2c(cc(N)cc2)C1=O)C
InChI:   InChI=1/C9H9NO2/c1-5-7-3-2-6(10)4-8(7)9(11)12-5/h2-5H,10H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.9371  SlogP: 1.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584996  Sterimol/B1: 2.45903  Sterimol/B2: 3.17704  Sterimol/B3: 3.56587
  Sterimol/B4: 5.63508  Sterimol/L: 10.8874 
 
 Surface and Volume Properties
  Accessible surface: 340.711  Positive charged surface: 208.454  Negative charged surface: 132.257  Volume: 154.375
  Hydrophobic surface: 187.21  Hydrophilic surface: 153.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.