PUBCHEM-ZINC06036090

MMsINC code: MMs03505850

• Type: Neutral
• Formula: C₂₇H₄₂O₄
• SMILES: OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CC(=O)CC(O)(C)C)C)C3(CCC\2)C)\C1=C
• InChI: InChI=1/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21+,23-,24+,25-,27-/m1/s1

Potential Energy
Epot(MMFF94)=190.237 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.629 g/mol
• logS: -6.76423
• SlogP: 4.8837
• Reactive groups: 1

Topological Properties

• Globularity: 0.0794319
• Sterimol/B1: 3.79672
• Sterimol/B2: 4.4574
• Sterimol/B3: 4.5775
• Sterimol/B4: 7.5942
• Sterimol/L: 19.0656

Surface and Volume Properties

• Accessible surface: 727.563
• Positive charged surface: 522.661
• Negative charged surface: 204.902
• Volume: 450.625
• Hydrophobic surface: 492.267
• Hydrophilic surface: 235.296

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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