MMsINC Database Search


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

MMsINC code: MMs00853894

Type: Neutral
Formula: C₂₀H₂₂ClNO₂

SMILES:

Clc1cc(C(CC(=O)N2CCCCC2)c2ccccc2)c(O)cc1

InChI:

InChI=1/C20H22ClNO2/c21-16-9-10-19(23)18(13-16)17(15-7-3-1-4-8-15)14-20(24)22-11-5-2-6-12-22/h1,3-4,7-10,13,17,23H,2,5-6,11-12,14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8244 kcal/mol

Physical Properties
Molecular Weight: 343.854 g/mol	logS: -4.13736	SlogP: 4.5801	Reactive groups: 0

Topological Properties
Globularity: 0.176337	Sterimol/B1: 2.4654	Sterimol/B2: 4.18334	Sterimol/B3: 5.22524
Sterimol/B4: 8.83141	Sterimol/L: 14.0012

Surface and Volume Properties
Accessible surface: 595.599	Positive charged surface: 361.457	Negative charged surface: 234.142	Volume: 333.125
Hydrophobic surface: 540.461	Hydrophilic surface: 55.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.