MMsINC Database Search


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MMsINC code: MMs02250128

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)=99.8549 kcal/mol

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

Topological Properties
Globularity: 0.0558383	Sterimol/B1: 2.21227	Sterimol/B2: 2.50327	Sterimol/B3: 4.68504
Sterimol/B4: 7.09965	Sterimol/L: 17.4498

Surface and Volume Properties
Accessible surface: 615.729	Positive charged surface: 439.364	Negative charged surface: 176.365	Volume: 338
Hydrophobic surface: 454.035	Hydrophilic surface: 161.694

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.