MMsINC Database Search


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

MMsINC code: MMs01905259

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1nc2c(cccc2)c(c1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C18H13ClN2O3/c1-24-18(23)12-7-3-5-9-15(12)21-17(22)13-10-16(19)20-14-8-4-2-6-11(13)14/h2-10H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3724 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.37069	SlogP: 3.9271	Reactive groups: 0

Topological Properties
Globularity: 0.0554935	Sterimol/B1: 2.25848	Sterimol/B2: 3.17433	Sterimol/B3: 4.82976
Sterimol/B4: 8.6175	Sterimol/L: 14.7576

Surface and Volume Properties
Accessible surface: 561.99	Positive charged surface: 302.541	Negative charged surface: 254.156	Volume: 301.125
Hydrophobic surface: 483.646	Hydrophilic surface: 78.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.