MMsINC Database Search


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MMsINC code: MMs00980601

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O1N=C(CC1C(=O)Nc1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H22N2O6/c1-24-14-7-5-13(6-8-14)21-20(23)18-11-15(22-28-18)12-9-16(25-2)19(27-4)17(10-12)26-3/h5-10,18H,11H2,1-4H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.38 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -4.14605	SlogP: 2.8527	Reactive groups: 0

Topological Properties
Globularity: 0.023986	Sterimol/B1: 2.18072	Sterimol/B2: 4.64114	Sterimol/B3: 4.82856
Sterimol/B4: 6.02829	Sterimol/L: 20.6012

Surface and Volume Properties
Accessible surface: 678.265	Positive charged surface: 512.259	Negative charged surface: 166.006	Volume: 358.875
Hydrophobic surface: 559.99	Hydrophilic surface: 118.275

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

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Ions/Tautomers related molecules: no related molecules available.