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PUBCHEM-ZINC05821532

 MMsINC code: MMs03400565
Type: Neutral
Formula: C16H21Cl3O4
SMILES:   Clc1cc(Cl)c(Cl)cc1OC(C(OCC(OCCCC)C)=O)C
InChI:   InChI=1/C16H21Cl3O4/c1-4-5-6-21-10(2)9-22-16(20)11(3)23-15-8-13(18)12(17)7-14(15)19/h7-8,10-11H,4-6,9H2,1-3H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.699 g/mol  logS: -5.88756  SlogP: 5.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605613  Sterimol/B1: 2.18867  Sterimol/B2: 4.2693  Sterimol/B3: 5.12862
  Sterimol/B4: 6.72798  Sterimol/L: 19.9496 
 
 Surface and Volume Properties
  Accessible surface: 662.181  Positive charged surface: 351.019  Negative charged surface: 311.163  Volume: 339.375
  Hydrophobic surface: 565.328  Hydrophilic surface: 96.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.