MMsINC Database Search


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MMsINC code: MMs02610112

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O(c1cccc(OC)c1C(OCc1ccccc1)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C21H20N2O6/c1-25-15-10-7-11-16(29-21-22-17(26-2)12-18(23-21)27-3)19(15)20(24)28-13-14-8-5-4-6-9-14/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9165 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -5.59548	SlogP: 3.9181	Reactive groups: 0

Topological Properties
Globularity: 0.14416	Sterimol/B1: 1.969	Sterimol/B2: 3.28984	Sterimol/B3: 5.07917
Sterimol/B4: 12.8126	Sterimol/L: 15.6449

Surface and Volume Properties
Accessible surface: 676.066	Positive charged surface: 471.682	Negative charged surface: 204.384	Volume: 369.625
Hydrophobic surface: 600.056	Hydrophilic surface: 76.01

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.