MMsINC Database Search


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MMsINC code: MMs00020752

Type: Neutral
Formula: C₈H₉IO₂

SMILES:

Ic1ccc(OC)cc1OC

InChI:

InChI=1/C8H9IO2/c1-10-6-3-4-7(9)8(5-6)11-2/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5484 kcal/mol

Physical Properties
Molecular Weight: 264.062 g/mol	logS: -2.47716	SlogP: 2.3084	Reactive groups: 0

Topological Properties
Globularity: 0.0268638	Sterimol/B1: 2.37568	Sterimol/B2: 2.37586	Sterimol/B3: 2.39824
Sterimol/B4: 6.7553	Sterimol/L: 10.9331

Surface and Volume Properties
Accessible surface: 378.215	Positive charged surface: 228.073	Negative charged surface: 150.142	Volume: 174.5
Hydrophobic surface: 365.151	Hydrophilic surface: 13.064

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.