PUBCHEM-ZINC06036106

MMsINC code: MMs03505874

• Type: Neutral
• Formula: C₂₃H₃₈O₅
• SMILES: OC1(O)CC2CCC3C4CCC(C(CC(O)=O)C)C4(CCC3C2(CC1O)C)C
• InChI: InChI=1/C23H38O5/c1-13(10-20(25)26)16-6-7-17-15-5-4-14-11-23(27,28)19(24)12-22(14,3)18(15)8-9-21(16,17)2/h13-19,24,27-28H,4-12H2,1-3H3,(H,25,26)/t13-,14-,15-,16-,17+,18+,19+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=161.327 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.552 g/mol
• logS: -6.85585
• SlogP: 3.4078
• Reactive groups: 0

Topological Properties

• Globularity: 0.0886286
• Sterimol/B1: 2.51638
• Sterimol/B2: 3.71781
• Sterimol/B3: 3.98977
• Sterimol/B4: 6.21148
• Sterimol/L: 18.4983

Surface and Volume Properties

• Accessible surface: 590.984
• Positive charged surface: 429.675
• Negative charged surface: 161.309
• Volume: 383.375
• Hydrophobic surface: 355.515
• Hydrophilic surface: 235.469

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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