PUBCHEM-ZINC05978184

MMsINC code: MMs03473527

• Type: Neutral
• Formula: C₂₂H₃₇NO₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(=O)NCCO)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4+,13-12+/t17-,18+,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=44.3774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.54 g/mol
• logS: -2.90472
• SlogP: 2.275
• Reactive groups: 0

Topological Properties

• Globularity: 0.0378462
• Sterimol/B1: 2.49288
• Sterimol/B2: 3.76454
• Sterimol/B3: 3.86606
• Sterimol/B4: 10.4808
• Sterimol/L: 23.3543

Surface and Volume Properties

• Accessible surface: 796.344
• Positive charged surface: 610.35
• Negative charged surface: 185.994
• Volume: 414.375
• Hydrophobic surface: 535.169
• Hydrophilic surface: 261.175

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