MMsINC Database Search


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

MMsINC code: MMs00070292

Type: Ionized
Formula: C₁₇H₁₂ClN₂O₄-

SMILES:

Clc1ccc(NC2CC(=O)N(C2=O)c2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C17H13ClN2O4/c18-11-3-5-12(6-4-11)19-14-9-15(21)20(16(14)22)13-7-1-10(2-8-13)17(23)24/h1-8,14,19H,9H2,(H,23,24)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4863 kcal/mol

Physical Properties
Molecular Weight: 343.746 g/mol	logS: -4.45399	SlogP: 1.4475	Reactive groups: 0

Topological Properties
Globularity: 0.0371423	Sterimol/B1: 2.95578	Sterimol/B2: 3.14964	Sterimol/B3: 3.16997
Sterimol/B4: 6.54056	Sterimol/L: 18.0967

Surface and Volume Properties
Accessible surface: 559.98	Positive charged surface: 244.962	Negative charged surface: 315.018	Volume: 295.875
Hydrophobic surface: 392.097	Hydrophilic surface: 167.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00070291
ASINEX-ZINC00077047