MMsINC Database Search


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

MMsINC code: MMs00924196

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1c2cc(OC(C(OCC(C)C)=O)C)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C19H22O5/c1-11(2)10-22-18(20)12(3)23-13-7-8-15-14-5-4-6-16(14)19(21)24-17(15)9-13/h7-9,11-12H,4-6,10H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.408 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -5.04804	SlogP: 3.5096	Reactive groups: 0

Topological Properties
Globularity: 0.0418704	Sterimol/B1: 3.01656	Sterimol/B2: 4.63669	Sterimol/B3: 4.6892
Sterimol/B4: 4.9768	Sterimol/L: 19.3855

Surface and Volume Properties
Accessible surface: 616.994	Positive charged surface: 405.364	Negative charged surface: 211.63	Volume: 317.125
Hydrophobic surface: 457.099	Hydrophilic surface: 159.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.