MMsINC Database Search


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MMsINC code: MMs03091050

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

O1c2c(C(O)CC1c1ccccc1)c(OC)cc(OC)c2CC=C(C)C

InChI:

InChI=1/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1634 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.24451	SlogP: 4.96067	Reactive groups: 0

Topological Properties
Globularity: 0.128169	Sterimol/B1: 3.50118	Sterimol/B2: 3.81061	Sterimol/B3: 4.51917
Sterimol/B4: 8.08133	Sterimol/L: 14.8995

Surface and Volume Properties
Accessible surface: 620.865	Positive charged surface: 467.072	Negative charged surface: 153.794	Volume: 360.375
Hydrophobic surface: 567.646	Hydrophilic surface: 53.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.