MMsINC Database Search


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MMsINC code: MMs02424833

Type: Neutral
Formula: C₁₄H₁₀I₂O₃

SMILES:

Ic1cc(cc(I)c1OCc1ccccc1)C(O)=O

InChI:

InChI=1/C14H10I2O3/c15-11-6-10(14(17)18)7-12(16)13(11)19-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9095 kcal/mol

Physical Properties
Molecular Weight: 480.039 g/mol	logS: -5.1556	SlogP: 4.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0137226	Sterimol/B1: 2.51894	Sterimol/B2: 3.03992	Sterimol/B3: 5.23264
Sterimol/B4: 5.51634	Sterimol/L: 16.0036

Surface and Volume Properties
Accessible surface: 518.984	Positive charged surface: 196.125	Negative charged surface: 322.858	Volume: 284.875
Hydrophobic surface: 410.622	Hydrophilic surface: 108.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02424834
NCID-ZINC04990867