MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02215350

Type: Neutral
Formula: C₁₁H₁₅ClO

SMILES:

Clc1cc(ccc1O)C(CC)(C)C

InChI:

InChI=1/C11H15ClO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4438 kcal/mol

Physical Properties
Molecular Weight: 198.693 g/mol	logS: -4.29202	SlogP: 3.7332	Reactive groups: 0

Topological Properties
Globularity: 0.130483	Sterimol/B1: 3.57752	Sterimol/B2: 3.66853	Sterimol/B3: 3.97937
Sterimol/B4: 4.65238	Sterimol/L: 11.5272

Surface and Volume Properties
Accessible surface: 400.284	Positive charged surface: 220.228	Negative charged surface: 180.057	Volume: 198.625
Hydrophobic surface: 298.846	Hydrophilic surface: 101.438

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.