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MMsINC code: MMs00014582

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0522 kcal/mol

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

Topological Properties
Globularity: 0.203397	Sterimol/B1: 2.78615	Sterimol/B2: 5.1235	Sterimol/B3: 5.47698
Sterimol/B4: 6.38218	Sterimol/L: 12.4465

Surface and Volume Properties
Accessible surface: 517.746	Positive charged surface: 300.874	Negative charged surface: 216.872	Volume: 279.75
Hydrophobic surface: 280.351	Hydrophilic surface: 237.395

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

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Parent related molecule:

MMs00014581
ACROSORGANICS-ZINC02569507