MMsINC Database Search


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MMsINC code: MMs00626635

Type: Neutral
Formula: C₁₃H₁₁IO₃

SMILES:

Ic1c2OC(=O)C=C(c2cc(CC=C)c1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0789 kcal/mol

Physical Properties
Molecular Weight: 342.132 g/mol	logS: -4.88913	SlogP: 3.04757	Reactive groups: 0

Topological Properties
Globularity: 0.053709	Sterimol/B1: 1.969	Sterimol/B2: 2.90462	Sterimol/B3: 3.09558
Sterimol/B4: 8.69101	Sterimol/L: 12.7612

Surface and Volume Properties
Accessible surface: 461.348	Positive charged surface: 223.48	Negative charged surface: 237.868	Volume: 240.375
Hydrophobic surface: 337.748	Hydrophilic surface: 123.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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.