MMsINC Database Search


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

MMsINC code: MMs00147181

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1cc(NC(=O)\C=C\c2occc2)ccc1

InChI:

InChI=1/C20H14Cl2N2O3/c21-13-6-8-17(18(22)11-13)20(26)24-15-4-1-3-14(12-15)23-19(25)9-7-16-5-2-10-27-16/h1-12H,(H,23,25)(H,24,26)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7312 kcal/mol

Physical Properties
Molecular Weight: 401.249 g/mol	logS: -7.05083	SlogP: 5.4906	Reactive groups: 0

Topological Properties
Globularity: 0.0309757	Sterimol/B1: 2.546	Sterimol/B2: 2.95289	Sterimol/B3: 4.36169
Sterimol/B4: 10.3711	Sterimol/L: 19.0975

Surface and Volume Properties
Accessible surface: 655.411	Positive charged surface: 279.704	Negative charged surface: 375.706	Volume: 345.625
Hydrophobic surface: 575.504	Hydrophilic surface: 79.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.