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IBS-ZINC01405975

 MMsINC code: MMs01767467
Type: Neutral
Formula: C15H13IO5
SMILES:   Ic1cc(ccc1O)C=C1C(OC2(OC1=O)CCCC2)=O
InChI:   InChI=1/C15H13IO5/c16-11-8-9(3-4-12(11)17)7-10-13(18)20-15(21-14(10)19)5-1-2-6-15/h3-4,7-8,17H,1-2,5-6H2

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Potential Energy
Epot(MMFF94)=72.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.168 g/mol  logS: -4.48048  SlogP: 2.7505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650515  Sterimol/B1: 3.34789  Sterimol/B2: 3.42471  Sterimol/B3: 3.67666
  Sterimol/B4: 7.0956  Sterimol/L: 14.4589 
 
 Surface and Volume Properties
  Accessible surface: 515.07  Positive charged surface: 252.836  Negative charged surface: 262.234  Volume: 277.5
  Hydrophobic surface: 392.764  Hydrophilic surface: 122.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.