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NCID-ZINC05639490

 MMsINC code: MMs02481307
Type: Neutral
Formula: C15H13IO3
SMILES:   [I+](c1ccccc1)[C-]1C=C(C=CC1=O)C(OCC)=O
InChI:   InChI=1/C15H13IO3/c1-2-19-15(18)11-8-9-14(17)13(10-11)16-12-6-4-3-5-7-12/h3-10H,2H2,1H3

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Potential Energy
Epot(MMFF94)=55.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.17 g/mol  logS: -4.46436  SlogP: -0.89441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401909  Sterimol/B1: 3.61736  Sterimol/B2: 3.6186  Sterimol/B3: 3.68042
  Sterimol/B4: 4.93361  Sterimol/L: 17.875 
 
 Surface and Volume Properties
  Accessible surface: 529.944  Positive charged surface: 285.191  Negative charged surface: 244.753  Volume: 274.125
  Hydrophobic surface: 373.631  Hydrophilic surface: 156.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.