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MMsINC code: MMs00014469

Type: Ionized
Formula: C₁₃H₁₇N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccncc1)C(=O)[O-]

InChI:

InChI=1/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0462 kcal/mol

Physical Properties
Molecular Weight: 265.289 g/mol	logS: -1.64908	SlogP: 0.26727	Reactive groups: 0

Topological Properties
Globularity: 0.180588	Sterimol/B1: 3.50403	Sterimol/B2: 3.7705	Sterimol/B3: 3.89352
Sterimol/B4: 7.11053	Sterimol/L: 11.58

Surface and Volume Properties
Accessible surface: 481.347	Positive charged surface: 313.09	Negative charged surface: 168.257	Volume: 255.375
Hydrophobic surface: 302.38	Hydrophilic surface: 178.967

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:

MMs00014468
ACROSORGANICS-ZINC02567682