MMsINC Database Search


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

MMsINC code: MMs01046705

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.951 kcal/mol

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

Topological Properties
Globularity: 0.0183198	Sterimol/B1: 2.00736	Sterimol/B2: 2.89755	Sterimol/B3: 3.0226
Sterimol/B4: 10.0827	Sterimol/L: 14.4403

Surface and Volume Properties
Accessible surface: 564.197	Positive charged surface: 340.821	Negative charged surface: 223.376	Volume: 301.375
Hydrophobic surface: 503.982	Hydrophilic surface: 60.215

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.