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MMsINC code: MMs03683560

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O

InChI:

InChI=1/C17H24N2O5/c1-17(2,3)11-24-16(23)19-13(15(22)18-10-14(20)21)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4736 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -2.77023	SlogP: 1.57077	Reactive groups: 0

Topological Properties
Globularity: 0.0768056	Sterimol/B1: 3.24923	Sterimol/B2: 3.68617	Sterimol/B3: 6.08888
Sterimol/B4: 6.93694	Sterimol/L: 16.5075

Surface and Volume Properties
Accessible surface: 629.64	Positive charged surface: 397.243	Negative charged surface: 232.397	Volume: 326.375
Hydrophobic surface: 396.09	Hydrophilic surface: 233.55

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

MMs03683561
PUBCHEM-ZINC06357239