MMsINC Database Search


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MMsINC code: MMs00868076

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OCC(OCCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7655 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.2772	SlogP: 4.07647	Reactive groups: 1

Topological Properties
Globularity: 0.0150829	Sterimol/B1: 2.94642	Sterimol/B2: 3.5677	Sterimol/B3: 3.59883
Sterimol/B4: 6.06651	Sterimol/L: 25.0403

Surface and Volume Properties
Accessible surface: 700.341	Positive charged surface: 436.933	Negative charged surface: 263.409	Volume: 367.125
Hydrophobic surface: 563.091	Hydrophilic surface: 137.25

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.