MMsINC Database Search


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

MMsINC code: MMs00745782

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1cc(C)c(cc1OCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C17H19ClO3/c1-12-10-16(18)17(11-13(12)2)21-9-8-20-15-6-4-14(19-3)5-7-15/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6944 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -5.01249	SlogP: 4.42324	Reactive groups: 0

Topological Properties
Globularity: 0.0329527	Sterimol/B1: 2.43	Sterimol/B2: 2.84709	Sterimol/B3: 4.1238
Sterimol/B4: 6.60801	Sterimol/L: 18.924

Surface and Volume Properties
Accessible surface: 581.557	Positive charged surface: 361.141	Negative charged surface: 220.416	Volume: 295.125
Hydrophobic surface: 566.175	Hydrophilic surface: 15.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.