MMsINC Database Search


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

MMsINC code: MMs00591193

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccccc1OC)=O

InChI:

InChI=1/C15H12Cl2O4/c1-19-13-4-2-3-5-14(13)21-15(18)9-20-12-7-6-10(16)8-11(12)17/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7316 kcal/mol

Physical Properties
Molecular Weight: 327.163 g/mol	logS: -5.09472	SlogP: 3.9864	Reactive groups: 0

Topological Properties
Globularity: 0.0666371	Sterimol/B1: 2.35201	Sterimol/B2: 3.39895	Sterimol/B3: 5.36364
Sterimol/B4: 7.20047	Sterimol/L: 17.4143

Surface and Volume Properties
Accessible surface: 556.261	Positive charged surface: 277.073	Negative charged surface: 279.188	Volume: 278.5
Hydrophobic surface: 514.033	Hydrophilic surface: 42.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.