MMsINC Database Search


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

MMsINC code: MMs00215974

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(OC)c(NC(=O)c2occc2)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-26-16-8-5-12(10-14(16)21)19(24)22-13-6-7-15(18(11-13)27-2)23-20(25)17-4-3-9-28-17/h3-11H,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.524 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.91148	SlogP: 4.4548	Reactive groups: 0

Topological Properties
Globularity: 0.00887316	Sterimol/B1: 2.78282	Sterimol/B2: 2.97182	Sterimol/B3: 3.51632
Sterimol/B4: 7.21263	Sterimol/L: 21.7528

Surface and Volume Properties
Accessible surface: 664.151	Positive charged surface: 390.226	Negative charged surface: 273.926	Volume: 352
Hydrophobic surface: 566.491	Hydrophilic surface: 97.66

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.