MMsINC Database Search


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

MMsINC code: MMs00851190

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H15ClN2O3/c1-23-15-7-5-12(6-8-15)11-20-18(22)16-10-17(24-21-16)13-3-2-4-14(19)9-13/h2-10H,11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9109 kcal/mol

Physical Properties
Molecular Weight: 342.782 g/mol	logS: -5.27803	SlogP: 4.2	Reactive groups: 0

Topological Properties
Globularity: 0.0290565	Sterimol/B1: 2.67733	Sterimol/B2: 2.97263	Sterimol/B3: 4.52805
Sterimol/B4: 6.0803	Sterimol/L: 20.1102

Surface and Volume Properties
Accessible surface: 612.391	Positive charged surface: 325.236	Negative charged surface: 287.154	Volume: 309.875
Hydrophobic surface: 516.101	Hydrophilic surface: 96.29

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.