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CHEMBLOCK-ZINC02222643

 MMsINC code: MMs00530671
Type: Neutral
Formula: C21H19ClO7
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)C=C1C(OC(OC1=O)(CCCC)C)=O
InChI:   InChI=1/C21H19ClO7/c1-3-4-9-21(2)28-19(25)15(20(26)29-21)11-13-6-8-17(27-13)12-5-7-16(22)14(10-12)18(23)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,24)/b15-11-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.829 g/mol  logS: -7.63206  SlogP: 4.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130188  Sterimol/B1: 2.15867  Sterimol/B2: 3.60672  Sterimol/B3: 7.01939
  Sterimol/B4: 8.39471  Sterimol/L: 15.8192 
 
 Surface and Volume Properties
  Accessible surface: 668.081  Positive charged surface: 365.018  Negative charged surface: 303.063  Volume: 367.875
  Hydrophobic surface: 468.319  Hydrophilic surface: 199.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00530672
CHEMBLOCK-ZINC02222643