MMsINC Database Search


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MMsINC code: MMs00551950

Type: Neutral
Formula: C₁₇H₁₅IO₃

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H15IO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,1-2H3/b9-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.209 kcal/mol

Physical Properties
Molecular Weight: 394.208 g/mol	logS: -5.05579	SlogP: 4.2045	Reactive groups: 1

Topological Properties
Globularity: 0.0051393	Sterimol/B1: 1.969	Sterimol/B2: 2.37348	Sterimol/B3: 2.38087
Sterimol/B4: 7.57524	Sterimol/L: 17.5237

Surface and Volume Properties
Accessible surface: 580.967	Positive charged surface: 310.546	Negative charged surface: 270.422	Volume: 299.75
Hydrophobic surface: 527.939	Hydrophilic surface: 53.028

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.