MMsINC Database Search


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

MMsINC code: MMs01046706

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1cc2N(CC(Oc2cc1)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C17H17ClN2O3/c1-11-10-20(14-9-12(18)7-8-16(14)23-11)17(21)19-13-5-3-4-6-15(13)22-2/h3-9,11H,10H2,1-2H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.564 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -4.45716	SlogP: 4.168	Reactive groups: 0

Topological Properties
Globularity: 0.0393599	Sterimol/B1: 1.969	Sterimol/B2: 2.55805	Sterimol/B3: 3.66649
Sterimol/B4: 9.95328	Sterimol/L: 14.3971

Surface and Volume Properties
Accessible surface: 566.868	Positive charged surface: 347.158	Negative charged surface: 219.71	Volume: 300.125
Hydrophobic surface: 509.388	Hydrophilic surface: 57.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.