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CHEMBRIDGE-ZINC01185735

 MMsINC code: MMs00683473
Type: Ionized
Formula: C21H19O7-
SMILES:   O1C(=O)C(=Cc2oc(cc2)-c2ccc(cc2)C(=O)[O-])C(OC1(C(C)(C)C)C)=O
InChI:   InChI=1/C21H20O7/c1-20(2,3)21(4)27-18(24)15(19(25)28-21)11-14-9-10-16(26-14)12-5-7-13(8-6-12)17(22)23/h5-11H,1-4H3,(H,22,23)/p-1/b15-11-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.376 g/mol  logS: -6.53132  SlogP: 2.5558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091906  Sterimol/B1: 2.46137  Sterimol/B2: 5.07709  Sterimol/B3: 5.52988
  Sterimol/B4: 7.17334  Sterimol/L: 15.4772 
 
 Surface and Volume Properties
  Accessible surface: 602.312  Positive charged surface: 299.041  Negative charged surface: 303.271  Volume: 351.875
  Hydrophobic surface: 370.921  Hydrophilic surface: 231.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00683472
CHEMBRIDGE-ZINC01185735