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ENAMINE-ZINC03552316

 MMsINC code: MMs01504242
Type: Neutral
Formula: C18H12ClNO5
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1cc2OCOc2cc1)=O
InChI:   InChI=1/C18H12ClNO5/c1-10-16(17(20-25-10)12-4-2-3-5-13(12)19)18(21)24-11-6-7-14-15(8-11)23-9-22-14/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.749 g/mol  logS: -5.54325  SlogP: 4.25132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631439  Sterimol/B1: 2.32386  Sterimol/B2: 3.02108  Sterimol/B3: 4.51623
  Sterimol/B4: 9.95073  Sterimol/L: 15.3114 
 
 Surface and Volume Properties
  Accessible surface: 565.95  Positive charged surface: 276.495  Negative charged surface: 289.455  Volume: 306
  Hydrophobic surface: 462.412  Hydrophilic surface: 103.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.