MMsINC Database Search


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MMsINC code: MMs00778206

Type: Neutral
Formula: C₁₇H₁₇IO₄

SMILES:

Ic1cc(ccc1OCCOc1ccc(cc1OC)C=O)C

InChI:

InChI=1/C17H17IO4/c1-12-3-5-15(14(18)9-12)21-7-8-22-16-6-4-13(11-19)10-17(16)20-2/h3-6,9-11H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5804 kcal/mol

Physical Properties
Molecular Weight: 412.223 g/mol	logS: -4.80191	SlogP: 3.87852	Reactive groups: 1

Topological Properties
Globularity: 0.042779	Sterimol/B1: 3.07628	Sterimol/B2: 4.67105	Sterimol/B3: 4.76825
Sterimol/B4: 5.20532	Sterimol/L: 18.0462

Surface and Volume Properties
Accessible surface: 604.81	Positive charged surface: 360.885	Negative charged surface: 243.926	Volume: 314.75
Hydrophobic surface: 531.864	Hydrophilic surface: 72.946

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.