MMsINC Database Search


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MMsINC code: MMs02445066

Type: Neutral
Formula: C₁₄H₈I₂O₄

SMILES:

Ic1cc(ccc1-c1ccc(cc1I)C(O)=O)C(O)=O

InChI:

InChI=1/C14H8I2O4/c15-11-5-7(13(17)18)1-3-9(11)10-4-2-8(14(19)20)6-12(10)16/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8065 kcal/mol

Physical Properties
Molecular Weight: 494.022 g/mol	logS: -5.7331	SlogP: 3.9592	Reactive groups: 0

Topological Properties
Globularity: 0.0490726	Sterimol/B1: 2.27652	Sterimol/B2: 3.25095	Sterimol/B3: 4.68304
Sterimol/B4: 5.93464	Sterimol/L: 15.8992

Surface and Volume Properties
Accessible surface: 505.098	Positive charged surface: 201.139	Negative charged surface: 302.829	Volume: 279.875
Hydrophobic surface: 313.67	Hydrophilic surface: 191.428

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02445067
NCID-ZINC05159812