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MMsINC code: MMs01826245

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NCCC(O)=O

InChI:

InChI=1/C15H18N2O5/c1-10(18)17-13(15(21)16-8-7-14(19)20)9-11-3-5-12(22-2)6-4-11/h3-6,9H,7-8H2,1-2H3,(H,16,21)(H,17,18)(H,19,20)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4617 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -2.21045	SlogP: 0.7631	Reactive groups: 0

Topological Properties
Globularity: 0.126528	Sterimol/B1: 2.92446	Sterimol/B2: 3.60664	Sterimol/B3: 4.40129
Sterimol/B4: 8.54858	Sterimol/L: 15.1351

Surface and Volume Properties
Accessible surface: 553.97	Positive charged surface: 371.039	Negative charged surface: 182.931	Volume: 282.75
Hydrophobic surface: 372.942	Hydrophilic surface: 181.028

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01826246
IBS-ZINC02295735