MMsINC Database Search


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

MMsINC code: MMs02198796

Type: Neutral
Formula: C₂₅H₂₄O₆

SMILES:

o1c2c(cc1C1=COc3c(cc(C(C)C)c(OC(C(OCC)=O)C)c3)C1=O)cccc2

InChI:

InChI=1/C25H24O6/c1-5-28-25(27)15(4)30-23-12-21-18(11-17(23)14(2)3)24(26)19(13-29-21)22-10-16-8-6-7-9-20(16)31-22/h6-15H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.884 kcal/mol

Physical Properties
Molecular Weight: 420.461 g/mol	logS: -8.16141	SlogP: 5.5028	Reactive groups: 1

Topological Properties
Globularity: 0.0386245	Sterimol/B1: 2.17787	Sterimol/B2: 3.21685	Sterimol/B3: 4.60562
Sterimol/B4: 9.45673	Sterimol/L: 22.032

Surface and Volume Properties
Accessible surface: 734.904	Positive charged surface: 451.785	Negative charged surface: 277.67	Volume: 400.25
Hydrophobic surface: 572.73	Hydrophilic surface: 162.174

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.