MMsINC Database Search


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MMsINC code: MMs02266399

Type: Neutral
Formula: C₂₂H₂₀O₇

SMILES:

O1c2c(C(=O)C(O)=C1c1cc3OCOc3cc1)c(OC)cc1OC(CCc12)(C)C

InChI:

InChI=1/C22H20O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)17-18(23)19(24)20(28-21(12)17)11-4-5-13-15(8-11)27-10-26-13/h4-5,8-9,24H,6-7,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.791 kcal/mol

Physical Properties
Molecular Weight: 396.395 g/mol	logS: -5.31849	SlogP: 4.02937	Reactive groups: 1

Topological Properties
Globularity: 0.0530951	Sterimol/B1: 2.00346	Sterimol/B2: 3.0865	Sterimol/B3: 4.77704
Sterimol/B4: 8.98005	Sterimol/L: 17.447

Surface and Volume Properties
Accessible surface: 632.37	Positive charged surface: 454.402	Negative charged surface: 177.968	Volume: 353.375
Hydrophobic surface: 459.738	Hydrophilic surface: 172.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.