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MMsINC code: MMs02616195

Type: Ionized
Formula: C₁₅H₁₉N₂O₅-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C(=O)N)C(=O)[O-]

InChI:

InChI=1/C15H20N2O5/c1-15(2,3)22-14(21)17-11(13(19)20)8-9-4-6-10(7-5-9)12(16)18/h4-7,11H,8H2,1-3H3,(H2,16,18)(H,17,21)(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8497 kcal/mol

Physical Properties
Molecular Weight: 307.326 g/mol	logS: -3.15934	SlogP: -0.02883	Reactive groups: 0

Topological Properties
Globularity: 0.194916	Sterimol/B1: 2.17845	Sterimol/B2: 4.05684	Sterimol/B3: 5.37563
Sterimol/B4: 8.3209	Sterimol/L: 11.9654

Surface and Volume Properties
Accessible surface: 531.704	Positive charged surface: 322.57	Negative charged surface: 209.135	Volume: 289.875
Hydrophobic surface: 268.932	Hydrophilic surface: 262.772

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

search links for this molecule:

Parent related molecule:

MMs02616194
PEPTECH-ZINC02243996