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MMsINC code: MMs00456958

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C([O-])C1[NH2+]C(C2Nc3c(C2C1)cccc3)(C[O-])C

InChI:

InChI=1/C14H17N2O3/c1-14(7-17)12-9(6-11(16-14)13(18)19)8-4-2-3-5-10(8)15-12/h2-5,9,11-12,15-16H,6-7H2,1H3,(H,18,19)/q-1/t9-,11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2915 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -1.78541	SlogP: -1.1609	Reactive groups: 0

Topological Properties
Globularity: 0.204047	Sterimol/B1: 2.32125	Sterimol/B2: 3.44501	Sterimol/B3: 5.26348
Sterimol/B4: 6.70477	Sterimol/L: 12.075

Surface and Volume Properties
Accessible surface: 442.81	Positive charged surface: 253.156	Negative charged surface: 189.655	Volume: 246
Hydrophobic surface: 269.701	Hydrophilic surface: 173.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	Basic groups: 1
Chiral centers: 4

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:

MMs00456957
AURORAFEINCHEMIE-ZINC03847513