MMsINC Database Search


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

MMsINC code: MMs00070291

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄

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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5567 kcal/mol

Physical Properties
Molecular Weight: 344.754 g/mol	logS: -4.19354	SlogP: 2.7822	Reactive groups: 0

Topological Properties
Globularity: 0.0801413	Sterimol/B1: 2.71652	Sterimol/B2: 3.49525	Sterimol/B3: 4.99951
Sterimol/B4: 6.13445	Sterimol/L: 17.9011

Surface and Volume Properties
Accessible surface: 567.247	Positive charged surface: 270.512	Negative charged surface: 296.736	Volume: 296.75
Hydrophobic surface: 391.153	Hydrophilic surface: 176.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00070292
ASINEX-ZINC00077047