PUBCHEM-ZINC05766243

MMsINC code: MMs03379492

• Type: Neutral
• Formula: C₂₂H₃₁NO₃
• SMILES: OC(=O)CNC(=O)\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
• InChI: InChI=1/C22H31NO3/c1-16(11-12-19-18(3)10-7-13-22(19,4)5)8-6-9-17(2)14-20(24)23-15-21(25)26/h6,8-9,11-12,14H,7,10,13,15H2,1-5H3,(H,23,24)(H,25,26)/b9-6-,12-11+,16-8+,17-14-

Potential Energy
Epot(MMFF94)=108.625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.494 g/mol
• logS: -7.77
• SlogP: 4.7188
• Reactive groups: 0

Topological Properties

• Globularity: 0.122124
• Sterimol/B1: 3.29265
• Sterimol/B2: 3.30764
• Sterimol/B3: 5.83454
• Sterimol/B4: 7.35895
• Sterimol/L: 17.8446

Surface and Volume Properties

• Accessible surface: 671.65
• Positive charged surface: 456.706
• Negative charged surface: 214.944
• Volume: 376.375
• Hydrophobic surface: 489.038
• Hydrophilic surface: 182.612

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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