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MMsINC code: MMs00074849

Type: Ionized
Formula: C₁₅H₁₅N₂O₅-

SMILES:

O1CCN(CC1)C1CC(=O)N(C1=O)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C15H16N2O5/c18-13-9-12(16-5-7-22-8-6-16)14(19)17(13)11-3-1-10(2-4-11)15(20)21/h1-4,12H,5-9H2,(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4775 kcal/mol

Physical Properties
Molecular Weight: 303.294 g/mol	logS: -2.31827	SlogP: -0.9858	Reactive groups: 0

Topological Properties
Globularity: 0.0289541	Sterimol/B1: 2.86641	Sterimol/B2: 3.01321	Sterimol/B3: 3.3466
Sterimol/B4: 6.09738	Sterimol/L: 16.4665

Surface and Volume Properties
Accessible surface: 503.025	Positive charged surface: 308.116	Negative charged surface: 194.909	Volume: 268.125
Hydrophobic surface: 334.048	Hydrophilic surface: 168.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00074848
ASINEX-ZINC00100431