MMsINC Database Search


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MMsINC code: MMs02382441

Type: Neutral
Formula: C₁₉H₁₆I₂O₃

SMILES:

Ic1cc(cc(I)c1O)C(=O)c1c2c(oc1CCCC)cccc2

InChI:

InChI=1/C19H16I2O3/c1-2-3-7-16-17(12-6-4-5-8-15(12)24-16)18(22)11-9-13(20)19(23)14(21)10-11/h4-6,8-10,23H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1133 kcal/mol

Physical Properties
Molecular Weight: 546.142 g/mol	logS: -8.06971	SlogP: 5.92117	Reactive groups: 0

Topological Properties
Globularity: 0.177085	Sterimol/B1: 3.74235	Sterimol/B2: 5.83423	Sterimol/B3: 7.14085
Sterimol/B4: 7.83098	Sterimol/L: 13.5174

Surface and Volume Properties
Accessible surface: 639.4	Positive charged surface: 279.873	Negative charged surface: 357.186	Volume: 357
Hydrophobic surface: 547.396	Hydrophilic surface: 92.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.