MMsINC Database Search


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

CHEMDIV-ZINC04920606

MMsINC code: MMs00967604

Type: Ionized
Formula: C₂₂H₂₂ClN₂O₄-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)N(CCC)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C22H23ClN2O4/c1-3-11-25(15-6-8-16(9-7-15)29-4-2)20(26)13-18-17-12-14(23)5-10-19(17)24-21(18)22(27)28/h5-10,12,24H,3-4,11,13H2,1-2H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1879 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.881 g/mol	logS: -5.62388	SlogP: 3.56917	Reactive groups: 0

Topological Properties
Globularity: 0.100244	Sterimol/B1: 2.03056	Sterimol/B2: 5.56632	Sterimol/B3: 5.88336
Sterimol/B4: 9.26994	Sterimol/L: 19.1042

Surface and Volume Properties
Accessible surface: 685.898	Positive charged surface: 379.531	Negative charged surface: 302.068	Volume: 387.125
Hydrophobic surface: 523.554	Hydrophilic surface: 162.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00967603
CHEMDIV-ZINC04920606