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OAKWOOD-ZINC04291246

 MMsINC code: MMs02551545
Type: Neutral
Formula: C14H13NO6
SMILES:   o1c(ccc1C)C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13NO6/c1-8-4-5-11(21-8)14(16)9-6-12(19-2)13(20-3)7-10(9)15(17)18/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.259 g/mol  logS: -4.41364  SlogP: 2.74442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177791  Sterimol/B1: 2.16337  Sterimol/B2: 4.3816  Sterimol/B3: 6.08534
  Sterimol/B4: 6.52228  Sterimol/L: 13.7093 
 
 Surface and Volume Properties
  Accessible surface: 513  Positive charged surface: 315.9  Negative charged surface: 197.099  Volume: 255.75
  Hydrophobic surface: 399.109  Hydrophilic surface: 113.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.