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APOLLO-ZINC04277275

 MMsINC code: MMs00057657
Type: Neutral
Formula: C9H9IO2
SMILES:   Ic1cc2OCCCOc2cc1
InChI:   InChI=1/C9H9IO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.073 g/mol  logS: -2.82777  SlogP: 2.4525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613313  Sterimol/B1: 2.69669  Sterimol/B2: 2.76082  Sterimol/B3: 3.20536
  Sterimol/B4: 4.70121  Sterimol/L: 11.861 
 
 Surface and Volume Properties
  Accessible surface: 375.42  Positive charged surface: 202.249  Negative charged surface: 173.171  Volume: 179.75
  Hydrophobic surface: 354.097  Hydrophilic surface: 21.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.