MMsINC Database Search


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MMsINC code: MMs00510902

Type: Neutral
Formula: C₁₅H₁₅IO₄

SMILES:

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

InChI:

InChI=1/C15H15IO4/c1-4-10-9(3)11-5-6-12(19-7-8(2)17)13(16)14(11)20-15(10)18/h5-6H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1163 kcal/mol

Physical Properties
Molecular Weight: 386.185 g/mol	logS: -5.01418	SlogP: 3.3615	Reactive groups: 1

Topological Properties
Globularity: 0.0249267	Sterimol/B1: 2.11279	Sterimol/B2: 3.78193	Sterimol/B3: 4.1903
Sterimol/B4: 5.83256	Sterimol/L: 16.7497

Surface and Volume Properties
Accessible surface: 528.366	Positive charged surface: 275.922	Negative charged surface: 252.444	Volume: 281.25
Hydrophobic surface: 417.858	Hydrophilic surface: 110.508

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.