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OTAVA-ZINC01973116

 MMsINC code: MMs02575314
Type: Neutral
Formula: C16H12Cl3NO4
SMILES:   Clc1cc(NC(=O)COC(=O)COc2ccc(Cl)cc2)ccc1Cl
InChI:   InChI=1/C16H12Cl3NO4/c17-10-1-4-12(5-2-10)23-9-16(22)24-8-15(21)20-11-3-6-13(18)14(19)7-11/h1-7H,8-9H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.634 g/mol  logS: -6.04273  SlogP: 4.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0102017  Sterimol/B1: 2.64787  Sterimol/B2: 2.8103  Sterimol/B3: 3.48329
  Sterimol/B4: 5.34117  Sterimol/L: 21.4841 
 
 Surface and Volume Properties
  Accessible surface: 628.07  Positive charged surface: 267.204  Negative charged surface: 360.866  Volume: 312.875
  Hydrophobic surface: 532.661  Hydrophilic surface: 95.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.