MMsINC Database Search


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MMsINC code: MMs02371527

Type: Neutral
Formula: C₂₂H₂₄O₆

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2ccc(OC)c(OC)c2O)C1C(C=C)(C)C

InChI:

InChI=1/C22H24O6/c1-6-22(2,3)21-17(14-9-10-15(26-4)20(27-5)19(14)25)18(24)13-8-7-12(23)11-16(13)28-21/h6-11,17,21,23,25H,1H2,2-5H3/t17-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.444 kcal/mol

Physical Properties
Molecular Weight: 384.428 g/mol	logS: -4.06494	SlogP: 4.0547	Reactive groups: 0

Topological Properties
Globularity: 0.244678	Sterimol/B1: 2.27485	Sterimol/B2: 4.22109	Sterimol/B3: 4.86284
Sterimol/B4: 9.38305	Sterimol/L: 15.088

Surface and Volume Properties
Accessible surface: 588.295	Positive charged surface: 412.205	Negative charged surface: 176.09	Volume: 359.125
Hydrophobic surface: 409.694	Hydrophilic surface: 178.601

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.