MMsINC Database Search


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MMsINC code: MMs03586466

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

O(C)c1cc(ccc1OC)/C(=N\OCO\N=C(/C)\c1cc(OC)c(OC)cc1)/C

InChI:

InChI=1/C21H26N2O6/c1-14(16-7-9-18(24-3)20(11-16)26-5)22-28-13-29-23-15(2)17-8-10-19(25-4)21(12-17)27-6/h7-12H,13H2,1-6H3/b22-14-,23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.965 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -4.16588	SlogP: 3.8599	Reactive groups: 0

Topological Properties
Globularity: 0.0620903	Sterimol/B1: 2.46989	Sterimol/B2: 3.19988	Sterimol/B3: 4.5222
Sterimol/B4: 9.58608	Sterimol/L: 17.9087

Surface and Volume Properties
Accessible surface: 711.713	Positive charged surface: 559.251	Negative charged surface: 152.462	Volume: 389.375
Hydrophobic surface: 628.077	Hydrophilic surface: 83.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.