MMsINC Database Search


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

MMsINC code: MMs00873773

Type: Neutral
Formula: C₂₆H₂₄O₅

SMILES:

o1c2c(cc(OCc3ccc(cc3)C)cc2)c(C(OCC)=O)c1-c1ccc(OC)cc1

InChI:

InChI=1/C26H24O5/c1-4-29-26(27)24-22-15-21(30-16-18-7-5-17(2)6-8-18)13-14-23(22)31-25(24)19-9-11-20(28-3)12-10-19/h5-15H,4,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.965 kcal/mol

Physical Properties
Molecular Weight: 416.473 g/mol	logS: -8.27691	SlogP: 6.43892	Reactive groups: 0

Topological Properties
Globularity: 0.0266755	Sterimol/B1: 2.48547	Sterimol/B2: 2.50242	Sterimol/B3: 4.85818
Sterimol/B4: 9.75067	Sterimol/L: 22.9953

Surface and Volume Properties
Accessible surface: 745.39	Positive charged surface: 465.315	Negative charged surface: 274.657	Volume: 406.25
Hydrophobic surface: 666.89	Hydrophilic surface: 78.5

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.