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MMsINC code: MMs03246172

Type: Ionized
Formula: C₁₆H₂₁N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)23-15(22)17-10-13(19)18-12(14(20)21)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7545 kcal/mol

Physical Properties
Molecular Weight: 321.353 g/mol	logS: -3.07979	SlogP: -0.01153	Reactive groups: 0

Topological Properties
Globularity: 0.0819798	Sterimol/B1: 2.40797	Sterimol/B2: 4.91555	Sterimol/B3: 5.36698
Sterimol/B4: 5.86937	Sterimol/L: 15.5393

Surface and Volume Properties
Accessible surface: 594.465	Positive charged surface: 369.411	Negative charged surface: 225.054	Volume: 310.5
Hydrophobic surface: 382.483	Hydrophilic surface: 211.982

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03246171
PUBCHEM-ZINC05353580