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IBS-ZINC01236248

 MMsINC code: MMs01762796
Type: Ionized
Formula: C23H21O7-
SMILES:   O1c2c(cc(CCC)c(OCC(=O)[O-])c2)C(=O)C(c2cc3OCCOc3cc2)=C1C
InChI:   InChI=1/C23H22O7/c1-3-4-14-9-16-19(11-18(14)29-12-21(24)25)30-13(2)22(23(16)26)15-5-6-17-20(10-15)28-8-7-27-17/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.414 g/mol  logS: -6.31262  SlogP: 2.54527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.044507  Sterimol/B1: 2.36668  Sterimol/B2: 3.81765  Sterimol/B3: 3.99565
  Sterimol/B4: 8.13675  Sterimol/L: 19.4208 
 
 Surface and Volume Properties
  Accessible surface: 686.692  Positive charged surface: 444.788  Negative charged surface: 241.904  Volume: 376
  Hydrophobic surface: 517.091  Hydrophilic surface: 169.601
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01762795
IBS-ZINC01236248