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MMsINC code: MMs02383418

Type: Neutral
Formula: C₁₆H₁₂I₂O₃

SMILES:

Ic1cc(cc(I)c1O)\C=C(/Cc1ccccc1)\C(O)=O

InChI:

InChI=1/C16H12I2O3/c17-13-8-11(9-14(18)15(13)19)7-12(16(20)21)6-10-4-2-1-3-5-10/h1-5,7-9,19H,6H2,(H,20,21)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1566 kcal/mol

Physical Properties
Molecular Weight: 506.077 g/mol	logS: -5.32015	SlogP: 4.31207	Reactive groups: 0

Topological Properties
Globularity: 0.0824504	Sterimol/B1: 2.82832	Sterimol/B2: 4.66649	Sterimol/B3: 4.72923
Sterimol/B4: 5.85454	Sterimol/L: 14.8004

Surface and Volume Properties
Accessible surface: 562.625	Positive charged surface: 232.295	Negative charged surface: 330.33	Volume: 310.125
Hydrophobic surface: 468.85	Hydrophilic surface: 93.775

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02383419
NCID-ZINC04352945