MMsINC Database Search


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

MMsINC code: MMs00570437

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₄-

SMILES:

Clc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H15ClN2O4/c22-17-7-3-1-5-15(17)19(25)24-18-8-4-2-6-16(18)20(26)23-14-11-9-13(10-12-14)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)=80.8548 kcal/mol

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

Topological Properties
Globularity: 0.0470368	Sterimol/B1: 2.52432	Sterimol/B2: 3.06776	Sterimol/B3: 3.25872
Sterimol/B4: 11.4376	Sterimol/L: 16.6033

Surface and Volume Properties
Accessible surface: 641.262	Positive charged surface: 281.139	Negative charged surface: 360.123	Volume: 351
Hydrophobic surface: 499.328	Hydrophilic surface: 141.934

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:

MMs00570436
CHEMBLOCK-ZINC04695766