MMsINC Database Search


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MMsINC code: MMs03912695

Type: Neutral
Formula: C₈H₉IO

SMILES:

Ic1cc(ccc1C)CO

InChI:

InChI=1/C8H9IO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9692 kcal/mol

Physical Properties
Molecular Weight: 248.063 g/mol	logS: -2.30789	SlogP: 2.35832	Reactive groups: 0

Topological Properties
Globularity: 0.0473584	Sterimol/B1: 2.48612	Sterimol/B2: 2.71644	Sterimol/B3: 3.56041
Sterimol/B4: 5.40748	Sterimol/L: 10.5686

Surface and Volume Properties
Accessible surface: 359.61	Positive charged surface: 175.109	Negative charged surface: 184.501	Volume: 164.75
Hydrophobic surface: 295.863	Hydrophilic surface: 63.747

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.