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OTAVA-ZINC01962606

 MMsINC code: MMs02573774
Type: Neutral
Formula: C17H14Cl3NO4
SMILES:   Clc1c(NC(=O)COC(=O)C(Oc2ccc(Cl)cc2)C)cccc1Cl
InChI:   InChI=1/C17H14Cl3NO4/c1-10(25-12-7-5-11(18)6-8-12)17(23)24-9-15(22)21-14-4-2-3-13(19)16(14)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.661 g/mol  logS: -6.36994  SlogP: 4.596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034187  Sterimol/B1: 2.47442  Sterimol/B2: 3.12675  Sterimol/B3: 5.28905
  Sterimol/B4: 5.67511  Sterimol/L: 21.1024 
 
 Surface and Volume Properties
  Accessible surface: 650.288  Positive charged surface: 278.572  Negative charged surface: 371.716  Volume: 333.375
  Hydrophobic surface: 548.651  Hydrophilic surface: 101.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.