MMsINC Database Search


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

MMsINC code: MMs01944293

Type: Neutral
Formula: C₂₂H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COc2cc(O)c3c(Oc4c(cccc4C)C3=O)c2)ccc1

InChI:

InChI=1/C22H16ClNO5/c1-12-4-2-7-16-21(27)20-17(25)9-15(10-18(20)29-22(12)16)28-11-19(26)24-14-6-3-5-13(23)8-14/h2-10,25H,11H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.735 kcal/mol

Physical Properties
Molecular Weight: 409.825 g/mol	logS: -6.58626	SlogP: 4.70822	Reactive groups: 0

Topological Properties
Globularity: 0.00870635	Sterimol/B1: 2.02873	Sterimol/B2: 2.97866	Sterimol/B3: 2.98353
Sterimol/B4: 8.28446	Sterimol/L: 21.5653

Surface and Volume Properties
Accessible surface: 661.168	Positive charged surface: 355.755	Negative charged surface: 305.413	Volume: 358.875
Hydrophobic surface: 532.685	Hydrophilic surface: 128.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.