MMsINC Database Search


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

MMsINC code: MMs00703434

Type: Ionized
Formula: C₂₁H₁₅ClNO₅-

SMILES:

Clc1cc(N2C(C)=C(C(OC)=O)\C(=C/c3ccc(cc3)C(=O)[O-])\C2=O)ccc1

InChI:

InChI=1/C21H16ClNO5/c1-12-18(21(27)28-2)17(10-13-6-8-14(9-7-13)20(25)26)19(24)23(12)16-5-3-4-15(22)11-16/h3-11H,1-2H3,(H,25,26)/p-1/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1315 kcal/mol

Physical Properties
Molecular Weight: 396.806 g/mol	logS: -5.87376	SlogP: 2.5807	Reactive groups: 0

Topological Properties
Globularity: 0.0684593	Sterimol/B1: 3.42412	Sterimol/B2: 4.01602	Sterimol/B3: 5.34719
Sterimol/B4: 8.69141	Sterimol/L: 16.1183

Surface and Volume Properties
Accessible surface: 642.316	Positive charged surface: 320.395	Negative charged surface: 321.921	Volume: 353.625
Hydrophobic surface: 495.575	Hydrophilic surface: 146.741

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00703433
CHEMBRIDGE-ZINC02174717