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MMsINC code: MMs00732438

Type: Ionized
Formula: C₁₅H₁₉N₂O₄-

SMILES:

O=C(NC(C)(C)C)c1ccc(NC(=O)CCC(=O)[O-])cc1

InChI:

InChI=1/C15H20N2O4/c1-15(2,3)17-14(21)10-4-6-11(7-5-10)16-12(18)8-9-13(19)20/h4-7H,8-9H2,1-3H3,(H,16,18)(H,17,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6416 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -2.73486	SlogP: 0.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0297107	Sterimol/B1: 2.04541	Sterimol/B2: 3.65913	Sterimol/B3: 4.04014
Sterimol/B4: 4.69266	Sterimol/L: 18.8299

Surface and Volume Properties
Accessible surface: 558.07	Positive charged surface: 332.749	Negative charged surface: 225.322	Volume: 282.875
Hydrophobic surface: 337.426	Hydrophilic surface: 220.644

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00732437
CHEMBRIDGE-ZINC02877602