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MMsINC code: MMs02616194

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8086 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.89889	SlogP: 1.30587	Reactive groups: 0

Topological Properties
Globularity: 0.117349	Sterimol/B1: 2.7775	Sterimol/B2: 4.35716	Sterimol/B3: 4.47741
Sterimol/B4: 7.02704	Sterimol/L: 13.9957

Surface and Volume Properties
Accessible surface: 562.151	Positive charged surface: 344.252	Negative charged surface: 217.898	Volume: 288.5
Hydrophobic surface: 289.073	Hydrophilic surface: 273.078

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02616195
PEPTECH-ZINC02243996