MMsINC Database Search


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MMsINC code: MMs02250127

Type: Neutral
Formula: C₂₀H₂₂O₆

SMILES:

O1CC(Cc2cc(OC)c(O)cc2)C(Cc2cc(OC)c(O)cc2)C1=O

InChI:

InChI=1/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.429 kcal/mol

Physical Properties
Molecular Weight: 358.39 g/mol	logS: -3.01596	SlogP: 2.68934	Reactive groups: 0

Topological Properties
Globularity: 0.0518573	Sterimol/B1: 2.40818	Sterimol/B2: 2.87031	Sterimol/B3: 4.20765
Sterimol/B4: 8.06021	Sterimol/L: 17.437

Surface and Volume Properties
Accessible surface: 611.909	Positive charged surface: 442.695	Negative charged surface: 169.214	Volume: 336.5
Hydrophobic surface: 446.857	Hydrophilic surface: 165.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.