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OAKWOOD-ZINC04290774

 MMsINC code: MMs02551400
Type: Neutral
Formula: C9H9NO6
SMILES:   O(C)c1c(C=O)c([N+](=O)[O-])cc(OC)c1O
InChI:   InChI=1/C9H9NO6/c1-15-7-3-6(10(13)14)5(4-11)9(16-2)8(7)12/h3-4,12H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.172 g/mol  logS: -1.92003  SlogP: 1.1301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549663  Sterimol/B1: 2.44994  Sterimol/B2: 2.82587  Sterimol/B3: 3.59889
  Sterimol/B4: 6.27784  Sterimol/L: 11.4197 
 
 Surface and Volume Properties
  Accessible surface: 394.469  Positive charged surface: 264.473  Negative charged surface: 129.996  Volume: 185.5
  Hydrophobic surface: 215.356  Hydrophilic surface: 179.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.