MMsINC Database Search


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

MMsINC code: MMs02091643

Type: Neutral
Formula: C₂₂H₁₄Cl₂O₃

SMILES:

Clc1ccc(cc1)C=1c2cc(Cl)ccc2OC(=O)C=1c1ccc(OC)cc1

InChI:

InChI=1/C22H14Cl2O3/c1-26-17-9-4-14(5-10-17)21-20(13-2-6-15(23)7-3-13)18-12-16(24)8-11-19(18)27-22(21)25/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.309 kcal/mol

Physical Properties
Molecular Weight: 397.257 g/mol	logS: -7.84494	SlogP: 5.69739	Reactive groups: 0

Topological Properties
Globularity: 0.0971118	Sterimol/B1: 2.47948	Sterimol/B2: 4.75837	Sterimol/B3: 4.9819
Sterimol/B4: 7.60343	Sterimol/L: 16.4258

Surface and Volume Properties
Accessible surface: 610.96	Positive charged surface: 293.803	Negative charged surface: 317.157	Volume: 349
Hydrophobic surface: 543.479	Hydrophilic surface: 67.481

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.