MMsINC Database Search


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MMsINC code: MMs00321105

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O=C1N(CCOC)C(C(C1)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H17NO4/c1-19-8-7-15-12(16)9-11(14(17)18)13(15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,17,18)/p-1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3577 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -1.61119	SlogP: 0.068	Reactive groups: 0

Topological Properties
Globularity: 0.23159	Sterimol/B1: 3.25277	Sterimol/B2: 3.73969	Sterimol/B3: 4.99814
Sterimol/B4: 5.66214	Sterimol/L: 13.7389

Surface and Volume Properties
Accessible surface: 470.263	Positive charged surface: 296.791	Negative charged surface: 173.472	Volume: 251
Hydrophobic surface: 363.68	Hydrophilic surface: 106.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00321104
ASINEX-ZINC04237893