MMsINC Database Search


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

MMsINC code: MMs01795032

Type: Neutral
Formula: C₂₄H₂₆O₅

SMILES:

O1c2c(ccc(OC(=O)c3cc(OC)ccc3)c2)C(C)=C(CCCCCC)C1=O

InChI:

InChI=1/C24H26O5/c1-4-5-6-7-11-21-16(2)20-13-12-19(15-22(20)29-24(21)26)28-23(25)17-9-8-10-18(14-17)27-3/h8-10,12-15H,4-7,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.329 kcal/mol

Physical Properties
Molecular Weight: 394.467 g/mol	logS: -7.85889	SlogP: 5.5773	Reactive groups: 0

Topological Properties
Globularity: 0.0299369	Sterimol/B1: 2.62529	Sterimol/B2: 2.75369	Sterimol/B3: 5.44834
Sterimol/B4: 7.5259	Sterimol/L: 22.9973

Surface and Volume Properties
Accessible surface: 718.318	Positive charged surface: 473.874	Negative charged surface: 244.444	Volume: 391.375
Hydrophobic surface: 600.517	Hydrophilic surface: 117.801

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.