MMsINC Database Search


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MMsINC code: MMs02289728

Type: Neutral
Formula: C₂₃H₂₆O₁₀

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OC)c(OC)c(OC)c1)c(OC)c(OC)c(OC)c2OC

InChI:

InChI=1/C23H26O10/c1-25-12-9-11(10-13(26-2)17(12)27-3)16-20(29-5)15(24)14-18(28-4)21(30-6)23(32-8)22(31-7)19(14)33-16/h9-10H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.363 kcal/mol

Physical Properties
Molecular Weight: 462.451 g/mol	logS: -4.98756	SlogP: 3.3371	Reactive groups: 1

Topological Properties
Globularity: 0.131766	Sterimol/B1: 2.18864	Sterimol/B2: 2.99432	Sterimol/B3: 6.84376
Sterimol/B4: 8.12437	Sterimol/L: 18.0284

Surface and Volume Properties
Accessible surface: 739.448	Positive charged surface: 673.727	Negative charged surface: 65.7213	Volume: 420.75
Hydrophobic surface: 673.356	Hydrophilic surface: 66.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 9	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.