PUBCHEM-ZINC06469178

MMsINC code: MMs03750749

• Type: Neutral
• Formula: C₁₇H₂₈N₂O₅
• SMILES: O1CC(NC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)C
• InChI: InChI=1/C17H28N2O5/c1-12(10-20)18-15(21)9-14-7-5-3-4-6-8-16(22)24-11-13(2)19-17(14)23/h3,5,12-14,20H,4,6-11H2,1-2H3,(H,18,21)(H,19,23)/b5-3+/t12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=63.0652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.42 g/mol
• logS: -1.24977
• SlogP: 0.6678
• Reactive groups: 0

Topological Properties

• Globularity: 0.137732
• Sterimol/B1: 2.30374
• Sterimol/B2: 4.07877
• Sterimol/B3: 4.33497
• Sterimol/B4: 9.3603
• Sterimol/L: 14.6596

Surface and Volume Properties

• Accessible surface: 583.585
• Positive charged surface: 429.378
• Negative charged surface: 154.207
• Volume: 333.375
• Hydrophobic surface: 398.742
• Hydrophilic surface: 184.843

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1