MMsINC Database Search


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MMsINC code: MMs03034676

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1CC(c2cc(OC)c(O)cc2OC)C(=O)c2cc(CC=C(C)C)c(O)cc12

InChI:

InChI=1/C22H24O6/c1-12(2)5-6-13-7-15-20(9-17(13)23)28-11-16(22(15)25)14-8-21(27-4)18(24)10-19(14)26-3/h5,7-10,16,23-24H,6,11H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.525 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -4.78876	SlogP: 3.98257	Reactive groups: 0

Topological Properties
Globularity: 0.11037	Sterimol/B1: 3.40096	Sterimol/B2: 4.58658	Sterimol/B3: 4.78414
Sterimol/B4: 5.77082	Sterimol/L: 16.9908

Surface and Volume Properties
Accessible surface: 615.454	Positive charged surface: 451.86	Negative charged surface: 163.594	Volume: 364.5
Hydrophobic surface: 479.589	Hydrophilic surface: 135.865

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