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MMsINC code: MMs01534745

Type: Ionized
Formula: C₁₅H₁₅N₂O₄-

SMILES:

O=C1N(CCC)C2(N(c3c1cccc3)C(=O)CC2)C(=O)[O-]

InChI:

InChI=1/C15H16N2O4/c1-2-9-16-13(19)10-5-3-4-6-11(10)17-12(18)7-8-15(16,17)14(20)21/h3-6H,2,7-9H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8001 kcal/mol

Physical Properties
Molecular Weight: 287.295 g/mol	logS: -2.74372	SlogP: 0.1254	Reactive groups: 0

Topological Properties
Globularity: 0.103409	Sterimol/B1: 3.10232	Sterimol/B2: 3.62931	Sterimol/B3: 4.25267
Sterimol/B4: 6.66733	Sterimol/L: 13.4207

Surface and Volume Properties
Accessible surface: 472.038	Positive charged surface: 266.416	Negative charged surface: 205.622	Volume: 262.875
Hydrophobic surface: 324.411	Hydrophilic surface: 147.627

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01534744
ENAMINE-ZINC04207143