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MMsINC code: MMs02395046

Type: Ionized
Formula: C₁₅H₁₉N₂O₅+

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(O)=O)cc1)CC[NH+](C)C

InChI:

InChI=1/C15H18N2O5/c1-17(2)9-10-22-15(21)11-3-5-12(6-4-11)16-13(18)7-8-14(19)20/h3-8H,9-10H2,1-2H3,(H,16,18)(H,19,20)/p+1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1048 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -2.34386	SlogP: -0.4328	Reactive groups: 0

Topological Properties
Globularity: 0.0758728	Sterimol/B1: 2.21399	Sterimol/B2: 3.15013	Sterimol/B3: 5.27916
Sterimol/B4: 5.95051	Sterimol/L: 16.9922

Surface and Volume Properties
Accessible surface: 582.165	Positive charged surface: 394.975	Negative charged surface: 187.19	Volume: 293.375
Hydrophobic surface: 360.852	Hydrophilic surface: 221.313

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02395045
NCID-ZINC04706428