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MMsINC code: MMs00280573

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N(C(CC(=O)N)C(=O)[O-])C

InChI:

InChI=1/C13H16N2O5/c1-15(10(12(17)18)7-11(14)16)13(19)20-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,14,16)(H,17,18)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6218 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -1.91861	SlogP: -0.4847	Reactive groups: 0

Topological Properties
Globularity: 0.103576	Sterimol/B1: 2.29301	Sterimol/B2: 3.1152	Sterimol/B3: 5.06211
Sterimol/B4: 5.90701	Sterimol/L: 13.9919

Surface and Volume Properties
Accessible surface: 500.564	Positive charged surface: 283.749	Negative charged surface: 216.815	Volume: 256.625
Hydrophobic surface: 301.944	Hydrophilic surface: 198.62

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:

MMs00280572
ASINEX-ZINC02899056