MMsINC Database Search


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MMsINC code: MMs00867745

Type: Neutral
Formula: C₂₂H₂₂O₆

SMILES:

O1C=C(Oc2cc(ccc2)C)C(=O)c2c1cc(OCC(OCCCC)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6606 kcal/mol

Physical Properties
Molecular Weight: 382.412 g/mol	logS: -6.2772	SlogP: 4.21262	Reactive groups: 1

Topological Properties
Globularity: 0.0214569	Sterimol/B1: 3.62968	Sterimol/B2: 4.20169	Sterimol/B3: 4.3758
Sterimol/B4: 4.85964	Sterimol/L: 23.7907

Surface and Volume Properties
Accessible surface: 701.267	Positive charged surface: 436.363	Negative charged surface: 264.904	Volume: 362.625
Hydrophobic surface: 588.13	Hydrophilic surface: 113.137

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.