MMsINC Database Search


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MMsINC code: MMs00517628

Type: Neutral
Formula: C₁₄H₁₅IO₃

SMILES:

Ic1c2OC(=O)C(CC)=C(c2ccc1OCC)C

InChI:

InChI=1/C14H15IO3/c1-4-9-8(3)10-6-7-11(17-5-2)12(15)13(10)18-14(9)16/h6-7H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.306 kcal/mol

Physical Properties
Molecular Weight: 358.175 g/mol	logS: -5.00268	SlogP: 3.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0314606	Sterimol/B1: 2.12703	Sterimol/B2: 3.72619	Sterimol/B3: 4.34044
Sterimol/B4: 5.52659	Sterimol/L: 15.4934

Surface and Volume Properties
Accessible surface: 501.162	Positive charged surface: 274.736	Negative charged surface: 226.426	Volume: 262.375
Hydrophobic surface: 408.01	Hydrophilic surface: 93.152

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.