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MMsINC code: MMs02119794

Type: Ionized
Formula: C₁₆H₁₄N₂O₅-2

SMILES:

O1CCN(CC1)c1cc2c(nc(C(=O)[O-])c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C16H16N2O5/c1-9-11-8-10(18-4-6-23-7-5-18)2-3-12(11)17-14(16(21)22)13(9)15(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.52 kcal/mol

Physical Properties
Molecular Weight: 314.297 g/mol	logS: -3.27885	SlogP: -0.89318	Reactive groups: 0

Topological Properties
Globularity: 0.0461068	Sterimol/B1: 2.04283	Sterimol/B2: 3.13103	Sterimol/B3: 3.67723
Sterimol/B4: 7.25057	Sterimol/L: 14.8722

Surface and Volume Properties
Accessible surface: 516.481	Positive charged surface: 289.06	Negative charged surface: 222.163	Volume: 278.125
Hydrophobic surface: 317.195	Hydrophilic surface: 199.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

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Parent related molecule:

MMs02119793
KEYORGANICS-ZINC04052847