MMsINC Database Search


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

MMsINC code: MMs00856966

Type: Neutral
Formula: C₂₂H₂₂ClNO₃

SMILES:

Clc1ccccc1COc1ccc(cc1OCC)CNc1ccc(O)cc1

InChI:

InChI=1/C22H22ClNO3/c1-2-26-22-13-16(14-24-18-8-10-19(25)11-9-18)7-12-21(22)27-15-17-5-3-4-6-20(17)23/h3-13,24-25H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4579 kcal/mol

Physical Properties
Molecular Weight: 383.875 g/mol	logS: -5.51745	SlogP: 6.1682	Reactive groups: 0

Topological Properties
Globularity: 0.0373939	Sterimol/B1: 2.38091	Sterimol/B2: 3.38312	Sterimol/B3: 3.92589
Sterimol/B4: 10.5042	Sterimol/L: 20.9443

Surface and Volume Properties
Accessible surface: 692.875	Positive charged surface: 406.158	Negative charged surface: 286.717	Volume: 368.875
Hydrophobic surface: 593.212	Hydrophilic surface: 99.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.