MMsINC Database Search


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MMsINC code: MMs02365419

Type: Neutral
Formula: C₁₂H₉IO

SMILES:

Ic1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C12H9IO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4778 kcal/mol

Physical Properties
Molecular Weight: 296.107 g/mol	logS: -4.15911	SlogP: 4.0835	Reactive groups: 0

Topological Properties
Globularity: 0.152998	Sterimol/B1: 2.76514	Sterimol/B2: 3.9703	Sterimol/B3: 4.30086
Sterimol/B4: 4.66681	Sterimol/L: 12.4215

Surface and Volume Properties
Accessible surface: 420.655	Positive charged surface: 179.189	Negative charged surface: 241.466	Volume: 210.875
Hydrophobic surface: 420.655	Hydrophilic surface: 0

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.