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MMsINC code: MMs00356911

Type: Neutral
Formula: C₁₄H₁₇N₂O₄+

SMILES:

OC(=O)c1cc2n(CC)c([n+](c2cc1C(O)=O)CC)C

InChI:

InChI=1/C14H16N2O4/c1-4-15-8(3)16(5-2)12-7-10(14(19)20)9(13(17)18)6-11(12)15/h6-7H,4-5H2,1-3H3,(H-,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5281 kcal/mol

Physical Properties
Molecular Weight: 277.3 g/mol	logS: -2.15372	SlogP: 2.20622	Reactive groups: 0

Topological Properties
Globularity: 0.0677307	Sterimol/B1: 2.25306	Sterimol/B2: 2.48289	Sterimol/B3: 3.57117
Sterimol/B4: 8.89367	Sterimol/L: 12.0197

Surface and Volume Properties
Accessible surface: 491.86	Positive charged surface: 328.727	Negative charged surface: 163.133	Volume: 259.5
Hydrophobic surface: 241.985	Hydrophilic surface: 249.875

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00356912
ASINEX-ZINC04635973