MMsINC Database Search


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MMsINC code: MMs03886707

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

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

InChI:

InChI=1/C14H19NO5/c1-14(2,3)20-13(19)15-10(12(17)18)11(16)9-7-5-4-6-8-9/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0729 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.64321	SlogP: 0.4587	Reactive groups: 0

Topological Properties
Globularity: 0.0735576	Sterimol/B1: 2.88599	Sterimol/B2: 3.66419	Sterimol/B3: 4.88328
Sterimol/B4: 5.83933	Sterimol/L: 15.3454

Surface and Volume Properties
Accessible surface: 517.378	Positive charged surface: 292.171	Negative charged surface: 225.206	Volume: 265.125
Hydrophobic surface: 334.204	Hydrophilic surface: 183.174

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:

MMs03886706
PUBCHEM-ZINC06882743