MMsINC Database Search


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

MMsINC code: MMs00727481

Type: Ionized
Formula: C₁₉H₁₄ClN₂O₅-

SMILES:

Clc1ccc(NC(=O)\C(=C/c2cc(OC)c(OCC(=O)[O-])cc2)\C#N)cc1

InChI:

InChI=1/C19H15ClN2O5/c1-26-17-9-12(2-7-16(17)27-11-18(23)24)8-13(10-21)19(25)22-15-5-3-14(20)4-6-15/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8008 kcal/mol

Physical Properties
Molecular Weight: 385.783 g/mol	logS: -5.33899	SlogP: 2.02298	Reactive groups: 0

Topological Properties
Globularity: 0.213747	Sterimol/B1: 2.1488	Sterimol/B2: 6.10808	Sterimol/B3: 6.6907
Sterimol/B4: 7.79732	Sterimol/L: 15.0714

Surface and Volume Properties
Accessible surface: 629.311	Positive charged surface: 308.345	Negative charged surface: 320.966	Volume: 341.375
Hydrophobic surface: 409.271	Hydrophilic surface: 220.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00727480
CHEMBRIDGE-ZINC02855269