MMsINC Database Search


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MMsINC code: MMs00745196

Type: Neutral
Formula: C₁₅H₁₅IO₃

SMILES:

Ic1ccc(OCCOc2ccccc2OC)cc1

InChI:

InChI=1/C15H15IO3/c1-17-14-4-2-3-5-15(14)19-11-10-18-13-8-6-12(16)7-9-13/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.171 kcal/mol

Physical Properties
Molecular Weight: 370.186 g/mol	logS: -4.32188	SlogP: 3.7576	Reactive groups: 0

Topological Properties
Globularity: 0.0518112	Sterimol/B1: 2.37196	Sterimol/B2: 2.52343	Sterimol/B3: 4.19506
Sterimol/B4: 7.16885	Sterimol/L: 17.6738

Surface and Volume Properties
Accessible surface: 558.845	Positive charged surface: 314.137	Negative charged surface: 244.708	Volume: 277.75
Hydrophobic surface: 540.56	Hydrophilic surface: 18.285

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.