MMsINC Database Search


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

MMsINC code: MMs00964440

Type: Neutral
Formula: C₂₁H₂₄ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCCCCC)=O)c2C)C1

InChI:

InChI=1/C21H24ClNO3/c1-3-4-7-10-26-21(25)20-13(2)19-17(23-20)11-14(12-18(19)24)15-8-5-6-9-16(15)22/h5-6,8-9,14,23H,3-4,7,10-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7362 kcal/mol

Physical Properties
Molecular Weight: 373.88 g/mol	logS: -5.04448	SlogP: 5.23619	Reactive groups: 0

Topological Properties
Globularity: 0.0317916	Sterimol/B1: 3.06537	Sterimol/B2: 3.74802	Sterimol/B3: 4.8913
Sterimol/B4: 7.42427	Sterimol/L: 20.2626

Surface and Volume Properties
Accessible surface: 671.885	Positive charged surface: 413.618	Negative charged surface: 258.267	Volume: 360.5
Hydrophobic surface: 545.829	Hydrophilic surface: 126.056

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.