MMsINC Database Search


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

MMsINC code: MMs03519808

Type: Neutral
Formula: C₂₀H₂₄O₅

SMILES:

O1C(C(C)C(C)C1c1cc(OC)c(O)cc1)c1cc(OC)c(O)cc1

InChI:

InChI=1/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3/t11-,12-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.08 kcal/mol

Physical Properties
Molecular Weight: 344.407 g/mol	logS: -3.60176	SlogP: 4.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0824528	Sterimol/B1: 2.16048	Sterimol/B2: 3.27683	Sterimol/B3: 4.98644
Sterimol/B4: 7.5319	Sterimol/L: 17.085

Surface and Volume Properties
Accessible surface: 594.721	Positive charged surface: 429.034	Negative charged surface: 165.688	Volume: 336.5
Hydrophobic surface: 435.155	Hydrophilic surface: 159.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.