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MMsINC code: MMs01701309

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O=C1N(c2c(cccc2C)C)C(=O)CC1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C20H20N2O4/c1-11-7-8-14(20(25)26)9-15(11)21-16-10-17(23)22(19(16)24)18-12(2)5-4-6-13(18)3/h4-9,16,21H,10H2,1-3H3,(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3422 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.20111	SlogP: 1.71936	Reactive groups: 0

Topological Properties
Globularity: 0.19927	Sterimol/B1: 3.04148	Sterimol/B2: 4.37719	Sterimol/B3: 4.67489
Sterimol/B4: 7.35817	Sterimol/L: 14.1986

Surface and Volume Properties
Accessible surface: 581.685	Positive charged surface: 299.718	Negative charged surface: 281.967	Volume: 333.75
Hydrophobic surface: 441.703	Hydrophilic surface: 139.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01701308
ENAMINE-ZINC06831575