MMsINC Database Search


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

MMsINC code: MMs01944528

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCc2c(cc3OCCCOc3c2)C1C

InChI:

InChI=1/C20H20ClNO3/c1-13-17-12-19-18(24-8-3-9-25-19)11-14(17)6-7-22(13)20(23)15-4-2-5-16(21)10-15/h2,4-5,10-13H,3,6-9H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.651 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -4.88966	SlogP: 4.35627	Reactive groups: 0

Topological Properties
Globularity: 0.161352	Sterimol/B1: 2.10002	Sterimol/B2: 4.29383	Sterimol/B3: 6.17954
Sterimol/B4: 7.42377	Sterimol/L: 14.3523

Surface and Volume Properties
Accessible surface: 584.568	Positive charged surface: 350.656	Negative charged surface: 233.912	Volume: 329.75
Hydrophobic surface: 514.091	Hydrophilic surface: 70.477

Pharmacophoric Properties
Hydrogen bond donors: 0	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.