PUBCHEM-ZINC05765449

MMsINC code: MMs03379015

• Type: Neutral
• Formula: C₂₃H₃₇NO₄
• SMILES: OC(C(=O)NC1CC2CC(C1C\C=C\CCCC(O)=O)C2(C)C)C1CCCC1
• InChI: InChI=1/C23H37NO4/c1-23(2)16-13-18(23)17(11-5-3-4-6-12-20(25)26)19(14-16)24-22(28)21(27)15-9-7-8-10-15/h3,5,15-19,21,27H,4,6-14H2,1-2H3,(H,24,28)(H,25,26)/b5-3+/t16-,17+,18+,19+,21-/m1/s1

Potential Energy
Epot(MMFF94)=89.3448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.552 g/mol
• logS: -5.29858
• SlogP: 3.9057
• Reactive groups: 0

Topological Properties

• Globularity: 0.132842
• Sterimol/B1: 3.39002
• Sterimol/B2: 4.45779
• Sterimol/B3: 6.19292
• Sterimol/B4: 6.57313
• Sterimol/L: 15.2623

Surface and Volume Properties

• Accessible surface: 656.703
• Positive charged surface: 417.79
• Negative charged surface: 167.361
• Volume: 406.75
• Hydrophobic surface: 482.465
• Hydrophilic surface: 174.238

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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