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MMsINC code: MMs00484250

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C13H16N2O5/c1-9(12(17)18)15-11(16)7-14-13(19)20-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7366 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -2.3639	SlogP: -0.5662	Reactive groups: 0

Topological Properties
Globularity: 0.04854	Sterimol/B1: 2.14817	Sterimol/B2: 3.0981	Sterimol/B3: 4.42487
Sterimol/B4: 5.91218	Sterimol/L: 17.8502

Surface and Volume Properties
Accessible surface: 539.487	Positive charged surface: 313.405	Negative charged surface: 226.082	Volume: 257.5
Hydrophobic surface: 323.077	Hydrophilic surface: 216.41

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00484249
BACHEM-ZINC02561183