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MMsINC code: MMs02159753

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)=28.6288 kcal/mol

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

Topological Properties
Globularity: 0.0661145	Sterimol/B1: 2.37039	Sterimol/B2: 2.93391	Sterimol/B3: 4.65526
Sterimol/B4: 5.61511	Sterimol/L: 17.6381

Surface and Volume Properties
Accessible surface: 560.883	Positive charged surface: 318.129	Negative charged surface: 242.755	Volume: 275.25
Hydrophobic surface: 349.808	Hydrophilic surface: 211.075

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

search links for this molecule:

Parent related molecule:

MMs02159752
MAYBRIDGE-ZINC02564494