MMsINC Database Search


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MMsINC code: MMs01749439

Type: Neutral
Formula: C₁₃H₁₃IO₃

SMILES:

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

InChI:

InChI=1/C13H13IO3/c1-4-16-10-6-5-9-7(2)8(3)13(15)17-12(9)11(10)14/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9227 kcal/mol

Physical Properties
Molecular Weight: 344.148 g/mol	logS: -4.48746	SlogP: 3.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0170164	Sterimol/B1: 2.37557	Sterimol/B2: 2.51517	Sterimol/B3: 4.13189
Sterimol/B4: 5.69173	Sterimol/L: 14.3261

Surface and Volume Properties
Accessible surface: 468.585	Positive charged surface: 247.941	Negative charged surface: 220.643	Volume: 245.375
Hydrophobic surface: 395.661	Hydrophilic surface: 72.924

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.