MMsINC Database Search


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MMsINC code: MMs01989527

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C(N1CCN(CC1)C(=O)C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C14H16N2O4/c1-10-3-2-4-11(9-10)12(17)15-5-7-16(8-6-15)13(18)14(19)20/h2-4,9H,5-8H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7893 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.37065	SlogP: -0.97068	Reactive groups: 0

Topological Properties
Globularity: 0.139233	Sterimol/B1: 2.51169	Sterimol/B2: 3.27184	Sterimol/B3: 5.69138
Sterimol/B4: 5.98454	Sterimol/L: 14.273

Surface and Volume Properties
Accessible surface: 501.938	Positive charged surface: 295.072	Negative charged surface: 206.866	Volume: 256.625
Hydrophobic surface: 341.113	Hydrophilic surface: 160.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01989526
IFLAB-ZINC02456253