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MMsINC code: MMs02616708

Type: Ionized
Formula: C₁₅H₁₇N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc(ccc1)C#N)C(=O)[O-]

InChI:

InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-5-4-6-11(7-10)9-16/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3974 kcal/mol

Physical Properties
Molecular Weight: 289.311 g/mol	logS: -3.25815	SlogP: 0.743954	Reactive groups: 0

Topological Properties
Globularity: 0.175757	Sterimol/B1: 3.68394	Sterimol/B2: 3.96072	Sterimol/B3: 4.80258
Sterimol/B4: 7.52113	Sterimol/L: 11.9317

Surface and Volume Properties
Accessible surface: 512.955	Positive charged surface: 289.801	Negative charged surface: 223.154	Volume: 279.5
Hydrophobic surface: 289.788	Hydrophilic surface: 223.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02616707
PEPTECH-ZINC02569508