PUBCHEM-ZINC06795093

MMsINC code: MMs03862673

• Type: Neutral
• Formula: C₁₇H₂₈N₂O₅
• SMILES: O1C(CNC(=O)C(C\C=C\CCCC1=O)CC(=O)NC(CO)C)C
• InChI: InChI=1/C17H28N2O5/c1-12(11-20)19-15(21)9-14-7-5-3-4-6-8-16(22)24-13(2)10-18-17(14)23/h3,5,12-14,20H,4,6-11H2,1-2H3,(H,18,23)(H,19,21)/b5-3+/t12-,13+,14-/m0/s1

Potential Energy
Epot(MMFF94)=73.1403 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: 0.152284
• Sterimol/B1: 2.66119
• Sterimol/B2: 2.77323
• Sterimol/B3: 5.44255
• Sterimol/B4: 7.70832
• Sterimol/L: 15.4053

Surface and Volume Properties

• Accessible surface: 564.932
• Positive charged surface: 416.953
• Negative charged surface: 147.979
• Volume: 332.75
• Hydrophobic surface: 354.231
• Hydrophilic surface: 210.701

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