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OTAVA-ZINC05236690

MMsINC code: MMs02590463

Type: Neutral
Formula: C17H16N2O7
SMILES:   O(C)c1cc([N+](=O)[O-])c(NC(=O)COC(=O)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C17H16N2O7/c1-24-12-5-3-4-11(8-12)17(21)26-10-16(20)18-14-7-6-13(25-2)9-15(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=118.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.322 g/mol  logS: -4.65403  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114129  Sterimol/B1: 2.72901  Sterimol/B2: 3.05201  Sterimol/B3: 4.24021
  Sterimol/B4: 5.69723  Sterimol/L: 20.4487 
 
 Surface and Volume Properties
  Accessible surface: 616.885  Positive charged surface: 378.116  Negative charged surface: 238.769  Volume: 313
  Hydrophobic surface: 448.073  Hydrophilic surface: 168.812
 
 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.