MMsINC Database Search


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

MMsINC code: MMs02251351

Type: Neutral
Formula: C₁₁H₁₄Cl₂O

SMILES:

Clc1cc(ccc1Cl)CC(O)(CC)C

InChI:

InChI=1/C11H14Cl2O/c1-3-11(2,14)7-8-4-5-9(12)10(13)6-8/h4-6,14H,3,7H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4569 kcal/mol

Physical Properties
Molecular Weight: 233.138 g/mol	logS: -3.54214	SlogP: 3.69687	Reactive groups: 0

Topological Properties
Globularity: 0.112837	Sterimol/B1: 2.46519	Sterimol/B2: 3.87681	Sterimol/B3: 3.96046
Sterimol/B4: 4.61031	Sterimol/L: 13.5662

Surface and Volume Properties
Accessible surface: 417.543	Positive charged surface: 198.49	Negative charged surface: 219.053	Volume: 214.375
Hydrophobic surface: 354.148	Hydrophilic surface: 63.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.