MMsINC Database Search


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MMsINC code: MMs02466433

Type: Neutral
Formula: C₂₃H₂₀O₅

SMILES:

O1CC(Cc2c1cc(OCc1ccccc1)cc2)c1cc2OCOc2cc1O

InChI:

InChI=1/C23H20O5/c24-20-11-23-22(27-14-28-23)10-19(20)17-8-16-6-7-18(9-21(16)26-13-17)25-12-15-4-2-1-3-5-15/h1-7,9-11,17,24H,8,12-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.225 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -4.73449	SlogP: 4.68497	Reactive groups: 0

Topological Properties
Globularity: 0.0363572	Sterimol/B1: 3.26372	Sterimol/B2: 3.84089	Sterimol/B3: 4.32811
Sterimol/B4: 4.74527	Sterimol/L: 21.3292

Surface and Volume Properties
Accessible surface: 647.749	Positive charged surface: 409.996	Negative charged surface: 237.753	Volume: 352
Hydrophobic surface: 528.106	Hydrophilic surface: 119.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.