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KEYORGANICS-ZINC01396281

MMsINC code: MMs02103270

Type: Neutral
Formula: C18H16ClNO6
SMILES:   Clc1cc(ccc1)CC(C(OC)=O)(C(OC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H16ClNO6/c1-25-16(21)18(17(22)26-2,11-12-4-3-5-14(19)10-12)13-6-8-15(9-7-13)20(23)24/h3-10H,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.78 g/mol  logS: -5.33926  SlogP: 3.07467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178267  Sterimol/B1: 2.40119  Sterimol/B2: 2.53179  Sterimol/B3: 5.2727
  Sterimol/B4: 9.59007  Sterimol/L: 15.7519 
 
 Surface and Volume Properties
  Accessible surface: 575.094  Positive charged surface: 296.766  Negative charged surface: 278.329  Volume: 324.25
  Hydrophobic surface: 460.308  Hydrophilic surface: 114.786
 
 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.