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MMsINC code: MMs00559044

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)c2ccc(NC(=O)CC)cc2)cc1OC

InChI:

InChI=1/C19H20N2O6/c1-4-17(22)20-12-7-5-11(6-8-12)18(23)21-14-10-16(27-3)15(26-2)9-13(14)19(24)25/h5-10H,4H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.731 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.83625	SlogP: 3.0028	Reactive groups: 0

Topological Properties
Globularity: 0.0116428	Sterimol/B1: 2.77162	Sterimol/B2: 2.80074	Sterimol/B3: 4.42597
Sterimol/B4: 7.26137	Sterimol/L: 20.3993

Surface and Volume Properties
Accessible surface: 648.672	Positive charged surface: 458.688	Negative charged surface: 189.984	Volume: 338.5
Hydrophobic surface: 453.119	Hydrophilic surface: 195.553

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00559045
CHEMBLOCK-ZINC04580485