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IFLAB-ZINC04071109

MMsINC code: MMs02012415

Type: Neutral
Formula: C20H15NO6
SMILES:   O(c1cc(OCC(Oc2ccc([N+](=O)[O-])cc2)=O)ccc1)c1ccccc1
InChI:   InChI=1/C20H15NO6/c22-20(27-17-11-9-15(10-12-17)21(23)24)14-25-18-7-4-8-19(13-18)26-16-5-2-1-3-6-16/h1-13H,14H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.341 g/mol  logS: -6.1487  SlogP: 4.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379509  Sterimol/B1: 2.59494  Sterimol/B2: 3.18116  Sterimol/B3: 4.64049
  Sterimol/B4: 7.16382  Sterimol/L: 20.436 
 
 Surface and Volume Properties
  Accessible surface: 630.245  Positive charged surface: 312.781  Negative charged surface: 317.465  Volume: 327.375
  Hydrophobic surface: 504.105  Hydrophilic surface: 126.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.