MMsINC Database Search


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MMsINC code: MMs02250974

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(C)c1ccc(cc1)C(C(CC(OC)=O)c1ccc(OC)cc1)CC(OC)=O

InChI:

InChI=1/C22H26O6/c1-25-17-9-5-15(6-10-17)19(13-21(23)27-3)20(14-22(24)28-4)16-7-11-18(26-2)12-8-16/h5-12,19-20H,13-14H2,1-4H3/t19-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6596 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -3.67934	SlogP: 3.6974	Reactive groups: 1

Topological Properties
Globularity: 0.110476	Sterimol/B1: 3.78115	Sterimol/B2: 4.56851	Sterimol/B3: 6.11892
Sterimol/B4: 9.00524	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 680.647	Positive charged surface: 529.801	Negative charged surface: 150.845	Volume: 378.75
Hydrophobic surface: 602.676	Hydrophilic surface: 77.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.