MMsINC Database Search


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MMsINC code: MMs03418859

Type: Neutral
Formula: C₂₂H₂₆O₅

SMILES:

O1CC(Cc2c1cc(OC)c(CC=C(C)C)c2OC)c1ccc(O)cc1O

InChI:

InChI=1/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.615 kcal/mol

Physical Properties
Molecular Weight: 370.445 g/mol	logS: -4.51888	SlogP: 4.34234	Reactive groups: 0

Topological Properties
Globularity: 0.089857	Sterimol/B1: 2.48462	Sterimol/B2: 2.78904	Sterimol/B3: 5.36547
Sterimol/B4: 8.81839	Sterimol/L: 16.8619

Surface and Volume Properties
Accessible surface: 632.023	Positive charged surface: 466.375	Negative charged surface: 165.648	Volume: 362.625
Hydrophobic surface: 510.963	Hydrophilic surface: 121.06

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.