MMsINC Database Search


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

MMsINC code: MMs02433584

Type: Neutral
Formula: C₂₆H₃₄O₆

SMILES:

O1c2c(CCC1(C)C)c(OC)cc1Oc3c(Cc12)c(CCC(O)(C)C)c(OC)c(OC)c3

InChI:

InChI=1/C26H34O6/c1-25(2,27)10-8-15-17-12-18-21(31-20(17)14-22(29-6)24(15)30-7)13-19(28-5)16-9-11-26(3,4)32-23(16)18/h13-14,27H,8-12H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.686 kcal/mol

Physical Properties
Molecular Weight: 442.552 g/mol	logS: -5.66702	SlogP: 5.21591	Reactive groups: 0

Topological Properties
Globularity: 0.0898251	Sterimol/B1: 3.21112	Sterimol/B2: 3.77549	Sterimol/B3: 4.48787
Sterimol/B4: 9.96772	Sterimol/L: 15.0508

Surface and Volume Properties
Accessible surface: 711.861	Positive charged surface: 558.111	Negative charged surface: 153.75	Volume: 438.625
Hydrophobic surface: 599.857	Hydrophilic surface: 112.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.