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PUBCHEM-ZINC01259106

 MMsINC code: MMs02792239
Type: Neutral
Formula: C15H13IO2
SMILES:   Ic1cc(ccc1)-c1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C15H13IO2/c16-14-6-2-5-13(10-14)12-4-1-3-11(9-12)7-8-15(17)18/h1-6,9-10H,7-8H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.171 g/mol  logS: -4.71557  SlogP: 3.97537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361222  Sterimol/B1: 2.55337  Sterimol/B2: 2.87198  Sterimol/B3: 3.02139
  Sterimol/B4: 9.28079  Sterimol/L: 14.5417 
 
 Surface and Volume Properties
  Accessible surface: 508.697  Positive charged surface: 213.911  Negative charged surface: 283.715  Volume: 261.75
  Hydrophobic surface: 409.141  Hydrophilic surface: 99.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02792240
PUBCHEM-ZINC01259106