MMsINC Database Search


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MMsINC code: MMs03567954

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

o1cc(c2c1cc(OC)cc2)CC(OCc1cc(ccc1OC)C(=O)C)=O

InChI:

InChI=1/C21H20O6/c1-13(22)14-4-7-19(25-3)16(8-14)12-27-21(23)9-15-11-26-20-10-17(24-2)5-6-18(15)20/h4-8,10-11H,9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1807 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -5.45434	SlogP: 4.20487	Reactive groups: 1

Topological Properties
Globularity: 0.0867733	Sterimol/B1: 2.50414	Sterimol/B2: 3.00053	Sterimol/B3: 6.34824
Sterimol/B4: 8.89266	Sterimol/L: 18.5807

Surface and Volume Properties
Accessible surface: 661.146	Positive charged surface: 440.281	Negative charged surface: 217.532	Volume: 345.375
Hydrophobic surface: 560.701	Hydrophilic surface: 100.445

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