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MMsINC code: MMs03167084

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(C(C)C)C(=O)[O-])C

InChI:

InChI=1/C16H22N2O5/c1-11(2)14(15(20)21)17-13(19)9-18(3)16(22)23-10-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3,(H,17,19)(H,20,21)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5178 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -2.66145	SlogP: 0.4121	Reactive groups: 0

Topological Properties
Globularity: 0.0744842	Sterimol/B1: 2.69872	Sterimol/B2: 3.15658	Sterimol/B3: 5.48359
Sterimol/B4: 5.97571	Sterimol/L: 17.4618

Surface and Volume Properties
Accessible surface: 599.507	Positive charged surface: 379.243	Negative charged surface: 220.265	Volume: 310.5
Hydrophobic surface: 419.296	Hydrophilic surface: 180.211

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:

MMs03167083
PUBCHEM-ZINC04760561