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MMsINC code: MMs00482869

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-9(12(17)15-10(2)13(18)19)16-14(20)21-8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,15,17)(H,16,20)(H,18,19)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5725 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -2.69111	SlogP: -0.1777	Reactive groups: 0

Topological Properties
Globularity: 0.0531354	Sterimol/B1: 2.26793	Sterimol/B2: 3.36036	Sterimol/B3: 3.95462
Sterimol/B4: 6.74816	Sterimol/L: 17.8107

Surface and Volume Properties
Accessible surface: 563.375	Positive charged surface: 321.042	Negative charged surface: 242.333	Volume: 276.25
Hydrophobic surface: 351.045	Hydrophilic surface: 212.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00482868
BACHEM-ZINC02384803