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ENAMINE-ZINC05577260

 MMsINC code: MMs01624704
Type: Neutral
Formula: C16H12Cl2O5
SMILES:   Clc1cc(Cl)ccc1OC(C(Oc1cc2OCOc2cc1)=O)C
InChI:   InChI=1/C16H12Cl2O5/c1-9(22-13-4-2-10(17)6-12(13)18)16(19)23-11-3-5-14-15(7-11)21-8-20-14/h2-7,9H,8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.173 g/mol  logS: -5.32665  SlogP: 4.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645911  Sterimol/B1: 1.97993  Sterimol/B2: 3.28601  Sterimol/B3: 5.4684
  Sterimol/B4: 5.65442  Sterimol/L: 18.4862 
 
 Surface and Volume Properties
  Accessible surface: 569.532  Positive charged surface: 271.606  Negative charged surface: 297.926  Volume: 294
  Hydrophobic surface: 463.385  Hydrophilic surface: 106.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.