MMsINC Database Search


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

MMsINC code: MMs00763622

Type: Ionized
Formula: C₂₀H₁₄ClNO₄-2

SMILES:

Clc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H16ClNO4/c21-15-6-4-13(5-7-15)18-10-8-16(9-11-19(23)24)22(18)17-3-1-2-14(12-17)20(25)26/h1-8,10,12H,9,11H2,(H,23,24)(H,25,26)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6176 kcal/mol

Physical Properties
Molecular Weight: 367.788 g/mol	logS: -5.23145	SlogP: 1.84367	Reactive groups: 0

Topological Properties
Globularity: 0.146607	Sterimol/B1: 2.55508	Sterimol/B2: 3.39719	Sterimol/B3: 5.1232
Sterimol/B4: 8.25474	Sterimol/L: 16.047

Surface and Volume Properties
Accessible surface: 576.264	Positive charged surface: 248.056	Negative charged surface: 328.208	Volume: 330
Hydrophobic surface: 397.082	Hydrophilic surface: 179.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00763621
CHEMBRIDGE-ZINC04151211