MMsINC Database Search


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

MMsINC code: MMs00937632

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-25-15-5-3-2-4-14(15)20-16(22)9-12-11-8-10(19)6-7-13(11)21-17(12)18(23)24/h2-8,21H,9H2,1H3,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7768 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.61323	SlogP: 3.70927	Reactive groups: 0

Topological Properties
Globularity: 0.119239	Sterimol/B1: 2.39595	Sterimol/B2: 5.02969	Sterimol/B3: 5.8086
Sterimol/B4: 7.66645	Sterimol/L: 15.04

Surface and Volume Properties
Accessible surface: 589.38	Positive charged surface: 336.121	Negative charged surface: 250.126	Volume: 312.875
Hydrophobic surface: 441.529	Hydrophilic surface: 147.851

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

Ions/Tautomers related molecules

MMs00937633
CHEMDIV-ZINC04563860