MMsINC Database Search


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

MMsINC code: MMs02146425

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1cc2nccc(Nc3cc4OCOc4cc3)c2cc1

InChI:

InChI=1/C16H11ClN2O2/c17-10-1-3-12-13(5-6-18-14(12)7-10)19-11-2-4-15-16(8-11)21-9-20-15/h1-8H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8372 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.28313	SlogP: 4.3605	Reactive groups: 0

Topological Properties
Globularity: 0.0269422	Sterimol/B1: 2.16761	Sterimol/B2: 3.59818	Sterimol/B3: 4.17533
Sterimol/B4: 5.06011	Sterimol/L: 17.0019

Surface and Volume Properties
Accessible surface: 496.37	Positive charged surface: 278.026	Negative charged surface: 212.499	Volume: 261.125
Hydrophobic surface: 409.828	Hydrophilic surface: 86.542

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.