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MMsINC code: MMs00643445

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(O)=O)c2CCNC(=O)C)cc1

InChI:

InChI=1/C20H20N2O4/c1-13(23)21-10-9-16-17-11-15(26-12-14-5-3-2-4-6-14)7-8-18(17)22-19(16)20(24)25/h2-8,11,22H,9-10,12H2,1H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6967 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.83034	SlogP: 3.39007	Reactive groups: 0

Topological Properties
Globularity: 0.0489176	Sterimol/B1: 2.1059	Sterimol/B2: 3.43191	Sterimol/B3: 3.88613
Sterimol/B4: 10.1245	Sterimol/L: 16.547

Surface and Volume Properties
Accessible surface: 636.267	Positive charged surface: 382.06	Negative charged surface: 249.742	Volume: 334.25
Hydrophobic surface: 459.303	Hydrophilic surface: 176.964

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00643446
CHEMBRIDGE-ZINC00754315