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MMsINC code: MMs01826246

Type: Ionized
Formula: C₁₅H₁₇N₂O₅-

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)/p-1/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2969 kcal/mol

Physical Properties
Molecular Weight: 305.31 g/mol	logS: -2.4709	SlogP: -0.5716	Reactive groups: 0

Topological Properties
Globularity: 0.120505	Sterimol/B1: 2.79891	Sterimol/B2: 3.67552	Sterimol/B3: 4.1838
Sterimol/B4: 8.69184	Sterimol/L: 15.7939

Surface and Volume Properties
Accessible surface: 557.503	Positive charged surface: 352.085	Negative charged surface: 205.419	Volume: 285
Hydrophobic surface: 371.237	Hydrophilic surface: 186.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01826245
IBS-ZINC02295735