MMsINC Database Search


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MMsINC code: MMs01989724

Type: Ionized
Formula: C₁₃H₁₃N₂O₄-

SMILES:

O=C(N1CCN(CC1)C(=O)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H14N2O4/c16-11(10-4-2-1-3-5-10)14-6-8-15(9-7-14)12(17)13(18)19/h1-5H,6-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7942 kcal/mol

Physical Properties
Molecular Weight: 261.257 g/mol	logS: -1.89673	SlogP: -1.2791	Reactive groups: 0

Topological Properties
Globularity: 0.100794	Sterimol/B1: 3.30328	Sterimol/B2: 3.35476	Sterimol/B3: 3.72308
Sterimol/B4: 4.97383	Sterimol/L: 14.8714

Surface and Volume Properties
Accessible surface: 463.956	Positive charged surface: 261.009	Negative charged surface: 202.947	Volume: 238.5
Hydrophobic surface: 306.191	Hydrophilic surface: 157.765

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:

MMs01989723
IFLAB-ZINC02456492