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MMsINC code: MMs02336274

Type: Ionized
Formula: C₁₃H₁₄NO₅-

SMILES:

O(C(=O)CCC(NC(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C13H15NO5/c1-19-11(15)8-7-10(13(17)18)14-12(16)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,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)=44.5232 kcal/mol

Physical Properties
Molecular Weight: 264.257 g/mol	logS: -2.27916	SlogP: -0.5119	Reactive groups: 1

Topological Properties
Globularity: 0.109068	Sterimol/B1: 2.4625	Sterimol/B2: 3.80526	Sterimol/B3: 3.98589
Sterimol/B4: 8.54175	Sterimol/L: 14.534

Surface and Volume Properties
Accessible surface: 496.885	Positive charged surface: 292.73	Negative charged surface: 204.154	Volume: 244.75
Hydrophobic surface: 341.45	Hydrophilic surface: 155.435

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

search links for this molecule:

Parent related molecule:

MMs02336273
NCID-ZINC01708460