MMsINC Database Search


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MMsINC code: MMs00896971

Type: Neutral
Formula: C₁₄H₁₅IO₃

SMILES:

Ic1c2OC(=O)C=C(c2ccc1OCCCC)C

InChI:

InChI=1/C14H15IO3/c1-3-4-7-17-11-6-5-10-9(2)8-12(16)18-14(10)13(11)15/h5-6,8H,3-4,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4175 kcal/mol

Physical Properties
Molecular Weight: 358.175 g/mol	logS: -5.1875	SlogP: 3.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0149269	Sterimol/B1: 2.37615	Sterimol/B2: 2.51431	Sterimol/B3: 3.92571
Sterimol/B4: 6.06167	Sterimol/L: 15.8726

Surface and Volume Properties
Accessible surface: 516.686	Positive charged surface: 284.308	Negative charged surface: 232.377	Volume: 263.875
Hydrophobic surface: 435.332	Hydrophilic surface: 81.354

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.