MMsINC Database Search


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MMsINC code: MMs02403588

Type: Neutral
Formula: C₁₄H₁₇Cl₂I₂NO₂

SMILES:

Ic1cc(cc(I)c1N(CCCl)CCCl)CCCC(O)=O

InChI:

InChI=1/C14H17Cl2I2NO2/c15-4-6-19(7-5-16)14-11(17)8-10(9-12(14)18)2-1-3-13(20)21/h8-9H,1-7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.308 kcal/mol

Physical Properties
Molecular Weight: 556.009 g/mol	logS: -5.2539	SlogP: 4.58707	Reactive groups: 1

Topological Properties
Globularity: 0.0973796	Sterimol/B1: 4.09953	Sterimol/B2: 4.4943	Sterimol/B3: 6.65001
Sterimol/B4: 6.99857	Sterimol/L: 16.0776

Surface and Volume Properties
Accessible surface: 605.067	Positive charged surface: 232.659	Negative charged surface: 372.408	Volume: 340.875
Hydrophobic surface: 357.075	Hydrophilic surface: 247.992

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.