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APOLLO-ZINC00162931

 MMsINC code: MMs00046905
Type: Neutral
Formula: C13H10Cl3NO3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1COC(=O)CCl
InChI:   InChI=1/C13H10Cl3NO3/c1-7-8(6-19-11(18)5-14)13(17-20-7)12-9(15)3-2-4-10(12)16/h2-4H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.586 g/mol  logS: -5.35539  SlogP: 4.50522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20024  Sterimol/B1: 2.41089  Sterimol/B2: 4.58019  Sterimol/B3: 4.876
  Sterimol/B4: 9.1424  Sterimol/L: 11.8189 
 
 Surface and Volume Properties
  Accessible surface: 524.015  Positive charged surface: 198.961  Negative charged surface: 325.054  Volume: 267.375
  Hydrophobic surface: 396.969  Hydrophilic surface: 127.046
 
 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.