MMsINC Database Search


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

MMsINC code: MMs00515374

Type: Ionized
Formula: C₂₁H₁₄ClN₂O₃-

SMILES:

Clc1ccccc1N1C(Nc2c(cccc2)C1=O)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H15ClN2O3/c22-16-11-5-7-13-18(16)24-19(25)15-10-4-6-12-17(15)23-21(24,20(26)27)14-8-2-1-3-9-14/h1-13,23H,(H,26,27)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.482 kcal/mol

Physical Properties
Molecular Weight: 377.807 g/mol	logS: -6.00862	SlogP: 3.3267	Reactive groups: 0

Topological Properties
Globularity: 0.245865	Sterimol/B1: 2.35382	Sterimol/B2: 3.25715	Sterimol/B3: 6.2745
Sterimol/B4: 9.16293	Sterimol/L: 14.0476

Surface and Volume Properties
Accessible surface: 569.886	Positive charged surface: 256.928	Negative charged surface: 312.957	Volume: 340.25
Hydrophobic surface: 484.052	Hydrophilic surface: 85.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00515373
CHEMBLOCK-ZINC01080685