MMsINC Database Search


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MMsINC code: MMs03496155

Type: Neutral
Formula: C₂₂H₃₀O₆

SMILES:

O(C)c1c(OC)cc(cc1O)CC(C(Cc1cc(OC)c(OC)c(O)c1)C)C

InChI:

InChI=1/C22H30O6/c1-13(7-15-9-17(23)21(27-5)19(11-15)25-3)14(2)8-16-10-18(24)22(28-6)20(12-16)26-4/h9-14,23-24H,7-8H2,1-6H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.762 kcal/mol

Physical Properties
Molecular Weight: 390.476 g/mol	logS: -5.41468	SlogP: 4.18954	Reactive groups: 0

Topological Properties
Globularity: 0.0265003	Sterimol/B1: 2.33627	Sterimol/B2: 2.76205	Sterimol/B3: 4.1917
Sterimol/B4: 7.36588	Sterimol/L: 20.9884

Surface and Volume Properties
Accessible surface: 685.364	Positive charged surface: 542.69	Negative charged surface: 142.675	Volume: 388.25
Hydrophobic surface: 539.475	Hydrophilic surface: 145.889

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.