MMsINC Database Search


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MMsINC code: MMs02122417

Type: Neutral
Formula: C₁₃H₁₁IO₂

SMILES:

Ic1ccc(Oc2ccccc2CO)cc1

InChI:

InChI=1/C13H11IO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9507 kcal/mol

Physical Properties
Molecular Weight: 326.133 g/mol	logS: -3.93013	SlogP: 3.8422	Reactive groups: 0

Topological Properties
Globularity: 0.110031	Sterimol/B1: 2.75401	Sterimol/B2: 3.61283	Sterimol/B3: 3.64031
Sterimol/B4: 5.9592	Sterimol/L: 14.3941

Surface and Volume Properties
Accessible surface: 467.79	Positive charged surface: 230.491	Negative charged surface: 237.299	Volume: 234.375
Hydrophobic surface: 409.364	Hydrophilic surface: 58.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.