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MMsINC code: MMs00927637

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1ccc(N(C(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0377 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.66696	SlogP: 3.44977	Reactive groups: 0

Topological Properties
Globularity: 0.129767	Sterimol/B1: 2.2763	Sterimol/B2: 4.49838	Sterimol/B3: 6.2412
Sterimol/B4: 7.06332	Sterimol/L: 16.5776

Surface and Volume Properties
Accessible surface: 607.954	Positive charged surface: 419.244	Negative charged surface: 185.372	Volume: 337.75
Hydrophobic surface: 503.143	Hydrophilic surface: 104.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00927638
CHEMDIV-ZINC04116219