MMsINC Database Search


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

MMsINC code: MMs01323300

Type: Neutral
Formula: C₁₇H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C17H22ClNO3/c1-12-4-3-5-13(2)19(12)16(20)11-22-17(21)10-14-6-8-15(18)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1669 kcal/mol

Physical Properties
Molecular Weight: 323.82 g/mol	logS: -4.03752	SlogP: 3.21517	Reactive groups: 1

Topological Properties
Globularity: 0.0685162	Sterimol/B1: 2.01616	Sterimol/B2: 3.43797	Sterimol/B3: 4.02978
Sterimol/B4: 6.86317	Sterimol/L: 17.7608

Surface and Volume Properties
Accessible surface: 579.321	Positive charged surface: 355.699	Negative charged surface: 223.622	Volume: 310.125
Hydrophobic surface: 489.325	Hydrophilic surface: 89.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.