MMsINC Database Search


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MMsINC code: MMs00674066

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

o1c2c(cc(OCc3ccc(cc3)C(OC)=O)cc2)c(C(OC(C)C)=O)c1C

InChI:

InChI=1/C22H22O6/c1-13(2)27-22(24)20-14(3)28-19-10-9-17(11-18(19)20)26-12-15-5-7-16(8-6-15)21(23)25-4/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9983 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.37976	SlogP: 4.93842	Reactive groups: 0

Topological Properties
Globularity: 0.0355267	Sterimol/B1: 3.67565	Sterimol/B2: 3.68895	Sterimol/B3: 4.16886
Sterimol/B4: 7.93664	Sterimol/L: 19.37

Surface and Volume Properties
Accessible surface: 703.062	Positive charged surface: 432.583	Negative charged surface: 264.943	Volume: 366.875
Hydrophobic surface: 571.621	Hydrophilic surface: 131.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.