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MMsINC code: MMs02383420

Type: Neutral
Formula: C₁₃H₁₄I₂O₃

SMILES:

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

InChI:

InChI=1/C13H14I2O3/c1-2-3-4-9(13(17)18)5-8-6-10(14)12(16)11(15)7-8/h5-7,16H,2-4H2,1H3,(H,17,18)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4227 kcal/mol

Physical Properties
Molecular Weight: 472.06 g/mol	logS: -5.0438	SlogP: 4.2596	Reactive groups: 0

Topological Properties
Globularity: 0.0645981	Sterimol/B1: 2.40054	Sterimol/B2: 3.22197	Sterimol/B3: 3.52182
Sterimol/B4: 8.24595	Sterimol/L: 13.5588

Surface and Volume Properties
Accessible surface: 510.968	Positive charged surface: 220.395	Negative charged surface: 290.572	Volume: 283.625
Hydrophobic surface: 369.759	Hydrophilic surface: 141.209

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02383421
NCID-ZINC04352946