MMsINC Database Search


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

MMsINC code: MMs00080887

Type: Neutral
Formula: C₁₈H₁₉ClO₃

SMILES:

Clc1cc(C(C)C)c(OC(=O)c2ccc(OC)cc2)cc1C

InChI:

InChI=1/C18H19ClO3/c1-11(2)15-10-16(19)12(3)9-17(15)22-18(20)13-5-7-14(21-4)8-6-13/h5-11H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6152 kcal/mol

Physical Properties
Molecular Weight: 318.8 g/mol	logS: -5.63499	SlogP: 4.99962	Reactive groups: 0

Topological Properties
Globularity: 0.0985401	Sterimol/B1: 2.22697	Sterimol/B2: 3.50534	Sterimol/B3: 4.44905
Sterimol/B4: 8.19328	Sterimol/L: 17.3477

Surface and Volume Properties
Accessible surface: 565.791	Positive charged surface: 335.996	Negative charged surface: 229.795	Volume: 307.375
Hydrophobic surface: 494.095	Hydrophilic surface: 71.696

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.