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PUBCHEM-ZINC00478019

 MMsINC code: MMs02688699
Type: Neutral
Formula: C17H11Cl2NO3
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(Cl)cc1)=O
InChI:   InChI=1/C17H11Cl2NO3/c1-10-15(17(21)22-12-8-6-11(18)7-9-12)16(20-23-10)13-4-2-3-5-14(13)19/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.185 g/mol  logS: -6.32244  SlogP: 5.17602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831715  Sterimol/B1: 2.37221  Sterimol/B2: 2.9076  Sterimol/B3: 4.40829
  Sterimol/B4: 9.57089  Sterimol/L: 14.1545 
 
 Surface and Volume Properties
  Accessible surface: 552.381  Positive charged surface: 212.517  Negative charged surface: 339.864  Volume: 294.625
  Hydrophobic surface: 505.003  Hydrophilic surface: 47.378
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.