MMsINC Database Search


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

MMsINC code: MMs02691859

Type: Neutral
Formula: C₁₄H₉Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccccc1Cl)=O

InChI:

InChI=1/C14H9Cl3O3/c15-9-5-6-12(11(17)7-9)19-8-14(18)20-13-4-2-1-3-10(13)16/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2889 kcal/mol

Physical Properties
Molecular Weight: 331.582 g/mol	logS: -5.77863	SlogP: 4.6312	Reactive groups: 0

Topological Properties
Globularity: 0.0560492	Sterimol/B1: 2.38634	Sterimol/B2: 3.41142	Sterimol/B3: 5.20342
Sterimol/B4: 5.80138	Sterimol/L: 17.4645

Surface and Volume Properties
Accessible surface: 533.552	Positive charged surface: 198.062	Negative charged surface: 335.49	Volume: 268.625
Hydrophobic surface: 496.808	Hydrophilic surface: 36.744

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.