MMsINC Database Search


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

MMsINC code: MMs02482588

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₃

SMILES:

Clc1[nH]c2c(cccc2)c1\C=C(\NC(=O)c1ccccc1)/C(O)=O

InChI:

InChI=1/C18H13ClN2O3/c19-16-13(12-8-4-5-9-14(12)20-16)10-15(18(23)24)21-17(22)11-6-2-1-3-7-11/h1-10,20H,(H,21,22)(H,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6032 kcal/mol

Physical Properties
Molecular Weight: 340.766 g/mol	logS: -5.20157	SlogP: 3.6768	Reactive groups: 0

Topological Properties
Globularity: 0.0785727	Sterimol/B1: 2.33621	Sterimol/B2: 2.76397	Sterimol/B3: 4.89613
Sterimol/B4: 8.39617	Sterimol/L: 15.0906

Surface and Volume Properties
Accessible surface: 550.041	Positive charged surface: 267.778	Negative charged surface: 276.578	Volume: 301.625
Hydrophobic surface: 418.501	Hydrophilic surface: 131.54

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02482589
NCID-ZINC05641898