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MMsINC code: MMs00921645

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

o1nc(cc1-c1cc2OCOc2cc1)C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20N2O6/c1-25-16-5-3-13(9-19(16)26-2)7-8-22-21(24)15-11-18(29-23-15)14-4-6-17-20(10-14)28-12-27-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.467 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.61069	SlogP: 3.05997	Reactive groups: 0

Topological Properties
Globularity: 0.0300341	Sterimol/B1: 2.17721	Sterimol/B2: 3.66974	Sterimol/B3: 3.96799
Sterimol/B4: 7.25656	Sterimol/L: 23.7142

Surface and Volume Properties
Accessible surface: 697.232	Positive charged surface: 475.917	Negative charged surface: 221.315	Volume: 361.375
Hydrophobic surface: 540.677	Hydrophilic surface: 156.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.