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NCID-ZINC01861926

 MMsINC code: MMs02373982
Type: Ionized
Formula: C24H23Cl2O8-
SMILES:   Clc1cc(cc(C(OC)=O)c1OC)C(=CCCCC(=O)[O-])c1cc(C(OC)=O)c(OC)c(
Cl)c1
InChI:   InChI=1/C24H24Cl2O8/c1-31-21-16(23(29)33-3)9-13(11-18(21)25)15(7-5-6-8-20(27)28)14-10-17(24(30)34-4)22(32-2)19(26)12-14/h7,9-12H,5-6,8H2,1-4H3,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.346 g/mol  logS: -7.1368  SlogP: 3.75299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17066  Sterimol/B1: 2.45234  Sterimol/B2: 4.30224  Sterimol/B3: 6.52754
  Sterimol/B4: 12.3622  Sterimol/L: 16.0105 
 
 Surface and Volume Properties
  Accessible surface: 797.03  Positive charged surface: 502.216  Negative charged surface: 294.814  Volume: 450
  Hydrophobic surface: 616.02  Hydrophilic surface: 181.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02373981
NCID-ZINC01861926