MMsINC Database Search


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MMsINC code: MMs00121030

Type: Ionized
Formula: C₁₃H₁₆NO₅-

SMILES:

O(C(C)C)c1ccccc1C(=O)NC(C(=O)[O-])CO

InChI:

InChI=1/C13H17NO5/c1-8(2)19-11-6-4-3-5-9(11)12(16)14-10(7-15)13(17)18/h3-6,8,10,15H,7H2,1-2H3,(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)=56.6119 kcal/mol

Physical Properties
Molecular Weight: 266.273 g/mol	logS: -2.28956	SlogP: -0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.102088	Sterimol/B1: 3.20401	Sterimol/B2: 3.27215	Sterimol/B3: 4.24375
Sterimol/B4: 7.05365	Sterimol/L: 13.1052

Surface and Volume Properties
Accessible surface: 488.375	Positive charged surface: 289.715	Negative charged surface: 198.66	Volume: 247.5
Hydrophobic surface: 309.531	Hydrophilic surface: 178.844

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00121029
ASINEX-ZINC00340737