MMsINC Database Search


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

MMsINC code: MMs00793869

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₄-

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H15ClN2O4/c22-17-10-3-1-8-15(17)20(26)23-14-7-5-6-13(12-14)19(25)24-18-11-4-2-9-16(18)21(27)28/h1-12H,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6403 kcal/mol

Physical Properties
Molecular Weight: 393.806 g/mol	logS: -6.289	SlogP: 3.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0362909	Sterimol/B1: 3.13334	Sterimol/B2: 3.35222	Sterimol/B3: 4.79667
Sterimol/B4: 7.30864	Sterimol/L: 19.5632

Surface and Volume Properties
Accessible surface: 634.282	Positive charged surface: 284.015	Negative charged surface: 350.267	Volume: 348.875
Hydrophobic surface: 495.518	Hydrophilic surface: 138.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00793868
CHEMBRIDGE-ZINC04825412