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MMsINC code: MMs00915685

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C20H20N2O4/c1-3-26-14-10-8-13(9-11-14)21-18(23)12-16-15-6-4-5-7-17(15)22(2)19(16)20(24)25/h4-11H,3,12H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2131 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.10016	SlogP: 3.81557	Reactive groups: 0

Topological Properties
Globularity: 0.0808144	Sterimol/B1: 2.49807	Sterimol/B2: 5.39699	Sterimol/B3: 5.77188
Sterimol/B4: 5.86503	Sterimol/L: 17.9179

Surface and Volume Properties
Accessible surface: 626.993	Positive charged surface: 407.965	Negative charged surface: 215.705	Volume: 335.5
Hydrophobic surface: 482.058	Hydrophilic surface: 144.935

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00915686
CHEMDIV-ZINC03660301