PUBCHEM-ZINC05954564

MMsINC code: MMs03458525

• Type: Neutral
• Formula: C₂₁H₃₆O₄
• SMILES: O1C(C(C\C(=C/C(C(=O)C(C(O)C(CC)C)C)C)\C)C)C(CC)C1=O
• InChI: InChI=1/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1

Potential Energy
Epot(MMFF94)=79.8553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.515 g/mol
• logS: -3.72375
• SlogP: 4.1588
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425305
• Sterimol/B1: 3.53312
• Sterimol/B2: 3.66637
• Sterimol/B3: 3.88402
• Sterimol/B4: 5.19773
• Sterimol/L: 20.4187

Surface and Volume Properties

• Accessible surface: 661.607
• Positive charged surface: 411.489
• Negative charged surface: 228.15
• Volume: 382
• Hydrophobic surface: 429.538
• Hydrophilic surface: 232.069

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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