MMsINC Database Search


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MMsINC code: MMs00747759

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O1c2cc(NC(=O)C(=O)NCCc3cc(OC)c(OC)cc3)ccc2OC1

InChI:

InChI=1/C19H20N2O6/c1-24-14-5-3-12(9-16(14)25-2)7-8-20-18(22)19(23)21-13-4-6-15-17(10-13)27-11-26-15/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.204 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.64477	SlogP: 1.72987	Reactive groups: 0

Topological Properties
Globularity: 0.0294784	Sterimol/B1: 2.37216	Sterimol/B2: 3.30172	Sterimol/B3: 3.55511
Sterimol/B4: 6.98571	Sterimol/L: 21.4406

Surface and Volume Properties
Accessible surface: 654.856	Positive charged surface: 471.908	Negative charged surface: 182.949	Volume: 339.125
Hydrophobic surface: 482.233	Hydrophilic surface: 172.623

Pharmacophoric Properties
Hydrogen bond donors: 2	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.