PUBCHEM-ZINC05820232

MMsINC code: MMs03399251

• Type: Neutral
• Formula: C₂₃H₃₈N₂O₅
• SMILES: O1C2CCC1C(CNC(=O)CNC(=O)CCCCCC)C2C\C=C\CCCC(O)=O
• InChI: InChI=1/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/b7-5+/t17-,18+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=60.6325 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.566 g/mol
• logS: -4.49175
• SlogP: 3.184
• Reactive groups: 0

Topological Properties

• Globularity: 0.0193111
• Sterimol/B1: 3.47625
• Sterimol/B2: 3.78513
• Sterimol/B3: 4.34908
• Sterimol/B4: 8.14142
• Sterimol/L: 26.9502

Surface and Volume Properties

• Accessible surface: 822.757
• Positive charged surface: 613.214
• Negative charged surface: 209.543
• Volume: 431.75
• Hydrophobic surface: 563.692
• Hydrophilic surface: 259.065

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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