MMsINC Database Search


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MMsINC code: MMs01658452

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O4/c1-23-16-9-5-4-8-15(16)20-17(21)11-24-18(22)13-10-19-14-7-3-2-6-12(13)14/h2-10,19H,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4626 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.10332	SlogP: 2.972	Reactive groups: 0

Topological Properties
Globularity: 0.0104687	Sterimol/B1: 2.37845	Sterimol/B2: 2.55627	Sterimol/B3: 3.44308
Sterimol/B4: 7.12386	Sterimol/L: 18.7174

Surface and Volume Properties
Accessible surface: 583.401	Positive charged surface: 362.915	Negative charged surface: 215.075	Volume: 302
Hydrophobic surface: 450.493	Hydrophilic surface: 132.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.