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MMsINC code: MMs00744202

Type: Neutral
Formula: C₁₅H₁₆N₂O₆

SMILES:

O1CCN(CC1)c1ccc(NC(=O)\C=C/C(O)=O)cc1C(O)=O

InChI:

InChI=1/C15H16N2O6/c18-13(3-4-14(19)20)16-10-1-2-12(11(9-10)15(21)22)17-5-7-23-8-6-17/h1-4,9H,5-8H2,(H,16,18)(H,19,20)(H,21,22)/b4-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.634 kcal/mol

Physical Properties
Molecular Weight: 320.301 g/mol	logS: -2.27692	SlogP: 0.8007	Reactive groups: 0

Topological Properties
Globularity: 0.0560422	Sterimol/B1: 2.54026	Sterimol/B2: 3.39885	Sterimol/B3: 3.84931
Sterimol/B4: 7.30277	Sterimol/L: 15.7188

Surface and Volume Properties
Accessible surface: 534.898	Positive charged surface: 365.713	Negative charged surface: 169.184	Volume: 280.375
Hydrophobic surface: 303.326	Hydrophilic surface: 231.572

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00744203
CHEMBRIDGE-ZINC02973313