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MMsINC code: MMs02347176

Type: Ionized
Formula: C₁₆H₂₅N₂O₄+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C([NH3+])CC(C)C)C(OC)=O

InChI:

InChI=1/C16H24N2O4/c1-10(2)8-13(17)15(20)18-14(16(21)22-3)9-11-4-6-12(19)7-5-11/h4-7,10,13-14,19H,8-9,17H2,1-3H3,(H,18,20)/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4328 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -2.86509	SlogP: 0.24907	Reactive groups: 0

Topological Properties
Globularity: 0.153828	Sterimol/B1: 2.43529	Sterimol/B2: 3.32646	Sterimol/B3: 5.03568
Sterimol/B4: 8.88542	Sterimol/L: 14.5408

Surface and Volume Properties
Accessible surface: 570.668	Positive charged surface: 407.859	Negative charged surface: 162.809	Volume: 312.875
Hydrophobic surface: 364.444	Hydrophilic surface: 206.224

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02347175
NCID-ZINC01722769