MMsINC Database Search


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MMsINC code: MMs01548918

Type: Neutral
Formula: C₂₀H₁₆N₂O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)c2ccccc2)=O)c1C

InChI:

InChI=1/C20H16N2O5/c1-13-17(18(22-27-13)14-8-4-2-5-9-14)20(25)26-12-16(23)21-19(24)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.95 kcal/mol

Physical Properties
Molecular Weight: 364.357 g/mol	logS: -5.44931	SlogP: 2.76342	Reactive groups: 0

Topological Properties
Globularity: 0.0483585	Sterimol/B1: 2.2169	Sterimol/B2: 3.83839	Sterimol/B3: 3.95421
Sterimol/B4: 10.3408	Sterimol/L: 18.027

Surface and Volume Properties
Accessible surface: 633.527	Positive charged surface: 314.428	Negative charged surface: 319.098	Volume: 333.125
Hydrophobic surface: 498.451	Hydrophilic surface: 135.076

Pharmacophoric Properties
Hydrogen bond donors: 1	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.