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PUBCHEM-ZINC06582530

MMsINC code: MMs03808275

Type: Neutral
Formula: C15H9IO2
SMILES:   Ic1c2OC(=CC(=O)c2ccc1)c1ccccc1
InChI:   InChI=1/C15H9IO2/c16-12-8-4-7-11-13(17)9-14(18-15(11)12)10-5-2-1-3-6-10/h1-9H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.139 g/mol  logS: -5.54001  SlogP: 3.9074  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.00177e-06  Sterimol/B1: 2.35725  Sterimol/B2: 2.35875  Sterimol/B3: 5.31553
  Sterimol/B4: 5.41886  Sterimol/L: 14.2151 
 
 Surface and Volume Properties
  Accessible surface: 463.127  Positive charged surface: 188.061  Negative charged surface: 275.066  Volume: 246.25
  Hydrophobic surface: 420.924  Hydrophilic surface: 42.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.