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MMsINC code: MMs02886492

Type: Ionized
Formula: C₁₃H₁₆NO₅-

SMILES:

Oc1ccc(cc1)C(NC(OC(C)(C)C)=O)C(=O)[O-]

InChI:

InChI=1/C13H17NO5/c1-13(2,3)19-12(18)14-10(11(16)17)8-4-6-9(15)7-5-8/h4-7,10,15H,1-3H3,(H,14,18)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4323 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -2.4838	SlogP: 0.8034	Reactive groups: 0

Topological Properties
Globularity: 0.148936	Sterimol/B1: 2.70872	Sterimol/B2: 4.47345	Sterimol/B3: 4.84364
Sterimol/B4: 5.3105	Sterimol/L: 13.2797

Surface and Volume Properties
Accessible surface: 499.113	Positive charged surface: 292.798	Negative charged surface: 206.315	Volume: 249.875
Hydrophobic surface: 286.376	Hydrophilic surface: 212.737

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

search links for this molecule:

Parent related molecule:

MMs02886491
PUBCHEM-ZINC02385566