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MMsINC code: MMs03715552

Type: Ionized
Formula: C₁₄H₁₉N₂O₄-

SMILES:

Oc1c(\C=N/C(C(CC)C)C(=O)[O-])c(cnc1C)CO

InChI:

InChI=1/C14H20N2O4/c1-4-8(2)12(14(19)20)16-6-11-10(7-17)5-15-9(3)13(11)18/h5-6,8,12,17-18H,4,7H2,1-3H3,(H,19,20)/p-1/b16-6-/t8-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8142 kcal/mol

Physical Properties
Molecular Weight: 279.316 g/mol	logS: -1.45234	SlogP: 0.43782	Reactive groups: 0

Topological Properties
Globularity: 0.163786	Sterimol/B1: 2.54739	Sterimol/B2: 5.31773	Sterimol/B3: 5.34153
Sterimol/B4: 5.75511	Sterimol/L: 13.4019

Surface and Volume Properties
Accessible surface: 492.518	Positive charged surface: 341.029	Negative charged surface: 151.489	Volume: 269.625
Hydrophobic surface: 305.26	Hydrophilic surface: 187.258

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03715551
PUBCHEM-ZINC06412353