MMsINC Database Search


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MMsINC code: MMs00743124

Type: Neutral
Formula: C₁₃H₁₁IO₃

SMILES:

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

InChI:

InChI=1/C13H11IO3/c1-3-6-16-10-5-4-9-8(2)7-11(15)17-13(9)12(10)14/h3-5,7H,1,6H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5853 kcal/mol

Physical Properties
Molecular Weight: 342.132 g/mol	logS: -4.63953	SlogP: 3.1783	Reactive groups: 0

Topological Properties
Globularity: 0.0182767	Sterimol/B1: 2.02939	Sterimol/B2: 2.60021	Sterimol/B3: 2.61959
Sterimol/B4: 7.74446	Sterimol/L: 14.6172

Surface and Volume Properties
Accessible surface: 476.707	Positive charged surface: 222.821	Negative charged surface: 253.886	Volume: 242.75
Hydrophobic surface: 360.081	Hydrophilic surface: 116.626

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.