MMsINC Database Search


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MMsINC code: MMs02243068

Type: Neutral
Formula: C₂₃H₂₈O₇

SMILES:

O1CC(Cc2cc(OC)c(O)cc2)(C)C(Cc2cc(OC)c(O)c(OC)c2)(C)C1=O

InChI:

InChI=1/C23H28O7/c1-22(11-14-6-7-16(24)17(8-14)27-3)13-30-21(26)23(22,2)12-15-9-18(28-4)20(25)19(10-15)29-5/h6-10,24-25H,11-13H2,1-5H3/t22-,23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.598 kcal/mol

Physical Properties
Molecular Weight: 416.47 g/mol	logS: -3.46988	SlogP: 3.47814	Reactive groups: 0

Topological Properties
Globularity: 0.0892678	Sterimol/B1: 2.04723	Sterimol/B2: 5.64749	Sterimol/B3: 5.96373
Sterimol/B4: 5.97469	Sterimol/L: 17.7868

Surface and Volume Properties
Accessible surface: 653.398	Positive charged surface: 481.026	Negative charged surface: 172.372	Volume: 388.125
Hydrophobic surface: 468.217	Hydrophilic surface: 185.181

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.