MMsINC Database Search


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

MMsINC code: MMs01725805

Type: Neutral
Formula: C₁₁H₁₅ClO₂

SMILES:

Clc1ccc(cc1)C(O)(C(O)(C)C)C

InChI:

InChI=1/C11H15ClO2/c1-10(2,13)11(3,14)8-4-6-9(12)7-5-8/h4-7,13-14H,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9816 kcal/mol

Physical Properties
Molecular Weight: 214.692 g/mol	logS: -2.66928	SlogP: 2.6299	Reactive groups: 0

Topological Properties
Globularity: 0.265906	Sterimol/B1: 2.28909	Sterimol/B2: 2.41676	Sterimol/B3: 4.83114
Sterimol/B4: 5.20827	Sterimol/L: 12.2798

Surface and Volume Properties
Accessible surface: 399.551	Positive charged surface: 210.687	Negative charged surface: 188.864	Volume: 206.25
Hydrophobic surface: 295.017	Hydrophilic surface: 104.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.