MMsINC Database Search


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MMsINC code: MMs01376433

Type: Neutral
Formula: C₁₈H₁₇IO₃

SMILES:

Ic1ccccc1C(OCC(=O)c1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C18H17IO3/c1-11-8-12(2)17(13(3)9-11)16(20)10-22-18(21)14-6-4-5-7-15(14)19/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4269 kcal/mol

Physical Properties
Molecular Weight: 408.235 g/mol	logS: -6.27914	SlogP: 4.25616	Reactive groups: 0

Topological Properties
Globularity: 0.0652403	Sterimol/B1: 4.2969	Sterimol/B2: 4.6378	Sterimol/B3: 4.84065
Sterimol/B4: 5.08862	Sterimol/L: 17.5597

Surface and Volume Properties
Accessible surface: 584.766	Positive charged surface: 287.58	Negative charged surface: 297.187	Volume: 315.375
Hydrophobic surface: 537.629	Hydrophilic surface: 47.137

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.