MMsINC Database Search


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MMsINC code: MMs00354886

Type: Ionized
Formula: C₁₄H₁₅N₂O₅-

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H16N2O5/c17-13(11-3-1-2-4-12(11)14(18)19)15-9-5-7-10(8-6-9)16(20)21/h5-8,11-12H,1-4H2,(H,15,17)(H,18,19)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7306 kcal/mol

Physical Properties
Molecular Weight: 291.283 g/mol	logS: -3.72927	SlogP: 1.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0390519	Sterimol/B1: 2.58601	Sterimol/B2: 2.8539	Sterimol/B3: 3.30039
Sterimol/B4: 6.08502	Sterimol/L: 15.841

Surface and Volume Properties
Accessible surface: 492.719	Positive charged surface: 259.382	Negative charged surface: 233.337	Volume: 257.125
Hydrophobic surface: 321.063	Hydrophilic surface: 171.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00354885
ASINEX-ZINC04596890