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CHEMBRIDGE-ZINC04825127

 MMsINC code: MMs00793803
Type: Neutral
Formula: C18H17Cl2NO6
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)Nc1cc(OC)c(OC)cc1C(O)=O)C
InChI:   InChI=1/C18H17Cl2NO6/c1-9(27-14-5-4-10(19)6-12(14)20)17(22)21-13-8-16(26-3)15(25-2)7-11(13)18(23)24/h4-9H,1-3H3,(H,21,22)(H,23,24)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.241 g/mol  logS: -5.29764  SlogP: 4.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624361  Sterimol/B1: 1.97931  Sterimol/B2: 5.64213  Sterimol/B3: 5.93032
  Sterimol/B4: 6.06072  Sterimol/L: 19.2511 
 
 Surface and Volume Properties
  Accessible surface: 651.099  Positive charged surface: 371.556  Negative charged surface: 279.542  Volume: 348.5
  Hydrophobic surface: 504.751  Hydrophilic surface: 146.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00793804
CHEMBRIDGE-ZINC04825127