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PUBCHEM-ZINC02182484

 MMsINC code: MMs02882493
Type: Neutral
Formula: C21H21Cl2IN2O3
SMILES:   Ic1cc(C(=O)N2CCCCC2CCO)c(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChI:   InChI=1/C21H21Cl2IN2O3/c22-13-4-6-16(18(23)11-13)20(28)25-19-7-5-14(24)12-17(19)21(29)26-9-2-1-3-15(26)8-10-27/h4-7,11-12,15,27H,1-3,8-10H2,(H,25,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.22 g/mol  logS: -6.60849  SlogP: 5.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118171  Sterimol/B1: 3.30613  Sterimol/B2: 4.26834  Sterimol/B3: 4.44393
  Sterimol/B4: 10.5714  Sterimol/L: 14.8777 
 
 Surface and Volume Properties
  Accessible surface: 694.25  Positive charged surface: 326.628  Negative charged surface: 367.622  Volume: 406.875
  Hydrophobic surface: 603.728  Hydrophilic surface: 90.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.