MMsINC Database Search


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MMsINC code: MMs03077321

Type: Neutral
Formula: C₂₄H₃₂O₈

SMILES:

O(C)c1c(OC)c2-c3c(CC(O)(C)C(O)(Cc2cc1OC)C)cc(OC)c(OC)c3OC

InChI:

InChI=1/C24H32O8/c1-23(25)11-13-9-15(27-3)19(29-5)21(31-7)17(13)18-14(12-24(23,2)26)10-16(28-4)20(30-6)22(18)32-8/h9-10,25-26H,11-12H2,1-8H3/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=367.708 kcal/mol

Physical Properties
Molecular Weight: 448.512 g/mol	logS: -4.58178	SlogP: 3.00574	Reactive groups: 0

Topological Properties
Globularity: 0.293586	Sterimol/B1: 2.54246	Sterimol/B2: 3.02537	Sterimol/B3: 5.62453
Sterimol/B4: 8.38289	Sterimol/L: 15.3285

Surface and Volume Properties
Accessible surface: 659.723	Positive charged surface: 560.68	Negative charged surface: 99.0434	Volume: 419.875
Hydrophobic surface: 527.42	Hydrophilic surface: 132.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.