MMsINC Database Search


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

PUBCHEM-ZINC01184078

MMsINC code: MMs02784410

Type: Ionized
Formula: C₂₀H₁₄ClN₂O₆-

SMILES:

Clc1ccccc1N1C(=O)\C(=C\c2cc(ccc2OCC)C(=O)[O-])\C(=O)NC1=O

InChI:

InChI=1/C20H15ClN2O6/c1-2-29-16-8-7-11(19(26)27)9-12(16)10-13-17(24)22-20(28)23(18(13)25)15-6-4-3-5-14(15)21/h3-10H,2H2,1H3,(H,26,27)(H,22,24,28)/p-1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0246 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.793 g/mol	logS: -5.8707	SlogP: 1.7686	Reactive groups: 0

Topological Properties
Globularity: 0.0644086	Sterimol/B1: 2.30712	Sterimol/B2: 3.66548	Sterimol/B3: 3.83575
Sterimol/B4: 10.3746	Sterimol/L: 16.5785

Surface and Volume Properties
Accessible surface: 633.35	Positive charged surface: 316.263	Negative charged surface: 317.087	Volume: 351.875
Hydrophobic surface: 400.746	Hydrophilic surface: 232.604

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:

MMs02784409
PUBCHEM-ZINC01184078