MMsINC Database Search


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

MMsINC code: MMs00629961

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1C(=O)COC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C16H12Cl2O4/c1-21-12-5-2-10(3-6-12)16(20)22-9-15(19)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3977 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.38482	SlogP: 4.0417	Reactive groups: 0

Topological Properties
Globularity: 0.00432692	Sterimol/B1: 2.37638	Sterimol/B2: 2.37709	Sterimol/B3: 3.79715
Sterimol/B4: 5.85206	Sterimol/L: 19.5585

Surface and Volume Properties
Accessible surface: 565.82	Positive charged surface: 278.194	Negative charged surface: 287.626	Volume: 289.375
Hydrophobic surface: 492.116	Hydrophilic surface: 73.704

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.