MMsINC Database Search


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MMsINC code: MMs00065809

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(CC)c1ccc(cc1)C(NC(=O)C)CC(=O)[O-]

InChI:

InChI=1/C13H17NO4/c1-3-18-11-6-4-10(5-7-11)12(8-13(16)17)14-9(2)15/h4-7,12H,3,8H2,1-2H3,(H,14,15)(H,16,17)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0183 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -2.05417	SlogP: 0.498	Reactive groups: 0

Topological Properties
Globularity: 0.0847092	Sterimol/B1: 3.47838	Sterimol/B2: 3.87004	Sterimol/B3: 4.77375
Sterimol/B4: 5.38852	Sterimol/L: 14.5576

Surface and Volume Properties
Accessible surface: 496.909	Positive charged surface: 303.547	Negative charged surface: 193.362	Volume: 242.375
Hydrophobic surface: 344.562	Hydrophilic surface: 152.347

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:

MMs00065808
ASINEX-ZINC00053327