MMsINC Database Search


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MMsINC code: MMs01731608

Type: Ionized
Formula: C₁₄H₁₈NO₃-

SMILES:

O=C(N(C(C)C)C(C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H19NO3/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14(17)18/h5-10H,1-4H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5224 kcal/mol

Physical Properties
Molecular Weight: 248.302 g/mol	logS: -2.96371	SlogP: 1.3091	Reactive groups: 0

Topological Properties
Globularity: 0.319622	Sterimol/B1: 2.34954	Sterimol/B2: 3.59672	Sterimol/B3: 5.77161
Sterimol/B4: 6.61685	Sterimol/L: 12.0298

Surface and Volume Properties
Accessible surface: 451.506	Positive charged surface: 260.45	Negative charged surface: 191.056	Volume: 253
Hydrophobic surface: 305.123	Hydrophilic surface: 146.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01731607
IBS-ZINC00185924