MMsINC Database Search


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

MMsINC code: MMs02694727

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OC(=O)COc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8236 kcal/mol

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

Topological Properties
Globularity: 0.0417425	Sterimol/B1: 2.20141	Sterimol/B2: 3.76375	Sterimol/B3: 4.62377
Sterimol/B4: 5.20678	Sterimol/L: 19.3955

Surface and Volume Properties
Accessible surface: 554.755	Positive charged surface: 274.194	Negative charged surface: 280.562	Volume: 278.75
Hydrophobic surface: 503.741	Hydrophilic surface: 51.014

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.