MMsINC Database Search


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

MMsINC code: MMs02323677

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

Oc1ccc(cc1)C(CCC(OCC)=O)(C)c1ccc(O)cc1

InChI:

InChI=1/C19H22O4/c1-3-23-18(22)12-13-19(2,14-4-8-16(20)9-5-14)15-6-10-17(21)11-7-15/h4-11,20-21H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.849 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -3.98621	SlogP: 3.7471	Reactive groups: 1

Topological Properties
Globularity: 0.144418	Sterimol/B1: 4.06773	Sterimol/B2: 4.28978	Sterimol/B3: 4.3781
Sterimol/B4: 7.54743	Sterimol/L: 16.206

Surface and Volume Properties
Accessible surface: 580.613	Positive charged surface: 378.089	Negative charged surface: 202.525	Volume: 311.875
Hydrophobic surface: 401.902	Hydrophilic surface: 178.711

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.