MMsINC Database Search


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

MMsINC code: MMs00915055

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1ccc(OCCCn2cc(c3c2cccc3)C(=O)c2occc2)cc1C

InChI:

InChI=1/C23H20ClNO3/c1-16-14-17(9-10-20(16)24)27-13-5-11-25-15-19(18-6-2-3-7-21(18)25)23(26)22-8-4-12-28-22/h2-4,6-10,12,14-15H,5,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8168 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.33442	SlogP: 6.16262	Reactive groups: 0

Topological Properties
Globularity: 0.0563781	Sterimol/B1: 2.35309	Sterimol/B2: 5.74159	Sterimol/B3: 5.92513
Sterimol/B4: 7.4108	Sterimol/L: 19.1931

Surface and Volume Properties
Accessible surface: 684	Positive charged surface: 351.294	Negative charged surface: 327.02	Volume: 374.25
Hydrophobic surface: 631.743	Hydrophilic surface: 52.257

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

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.