MMsINC Database Search


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MMsINC code: MMs02458709

Type: Neutral
Formula: C₁₄H₁₅I₂NO₄

SMILES:

Ic1cc(cc(I)c1OC(=O)C)CC(NC(=O)C)C(=O)C

InChI:

InChI=1/C14H15I2NO4/c1-7(18)13(17-8(2)19)6-10-4-11(15)14(12(16)5-10)21-9(3)20/h4-5,13H,6H2,1-3H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.034 kcal/mol

Physical Properties
Molecular Weight: 515.085 g/mol	logS: -4.27511	SlogP: 2.45727	Reactive groups: 0

Topological Properties
Globularity: 0.0775317	Sterimol/B1: 2.47743	Sterimol/B2: 4.0725	Sterimol/B3: 4.36017
Sterimol/B4: 7.55218	Sterimol/L: 15.2792

Surface and Volume Properties
Accessible surface: 574.621	Positive charged surface: 232.024	Negative charged surface: 342.597	Volume: 318.125
Hydrophobic surface: 475.379	Hydrophilic surface: 99.242

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

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Ions/Tautomers related molecules: no related molecules available.