MMsINC Database Search


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

MMsINC code: MMs02215613

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1c2c(nccc2)c(OC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C17H13ClN2O2/c1-11-4-2-5-12(10-11)20-17(21)22-15-8-7-14(18)13-6-3-9-19-16(13)15/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.529 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.19287	SlogP: 4.80752	Reactive groups: 0

Topological Properties
Globularity: 0.118292	Sterimol/B1: 2.47463	Sterimol/B2: 2.988	Sterimol/B3: 5.42761
Sterimol/B4: 6.65641	Sterimol/L: 15.1378

Surface and Volume Properties
Accessible surface: 542.973	Positive charged surface: 295.666	Negative charged surface: 242.191	Volume: 282.75
Hydrophobic surface: 480.857	Hydrophilic surface: 62.116

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