MMsINC Database Search


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MMsINC code: MMs03541787

Type: Neutral
Formula: C₂₀H₁₅IO₂

SMILES:

IC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C20H15IO2/c21-20(16-4-2-1-3-5-16)19(14-6-10-17(22)11-7-14)15-8-12-18(23)13-9-15/h1-13,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1915 kcal/mol

Physical Properties
Molecular Weight: 414.242 g/mol	logS: -6.55957	SlogP: 5.26669	Reactive groups: 0

Topological Properties
Globularity: 0.154461	Sterimol/B1: 3.13464	Sterimol/B2: 3.86503	Sterimol/B3: 4.14081
Sterimol/B4: 8.102	Sterimol/L: 14.8441

Surface and Volume Properties
Accessible surface: 556.899	Positive charged surface: 297.893	Negative charged surface: 259.006	Volume: 319.875
Hydrophobic surface: 453.405	Hydrophilic surface: 103.494

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: 1

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Ions/Tautomers related molecules: no related molecules available.