PUBCHEM-ZINC06036749

MMsINC code: MMs03506645

• Type: Neutral
• Formula: C₂₇H₄₄O₄
• 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/C27H44O4/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/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8-,20-9+/t17-,21+,22+,23-,24+,25-,27-/m1/s1

Potential Energy
Epot(MMFF94)=197.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.645 g/mol
• logS: -6.87004
• SlogP: 4.6755
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751923
• Sterimol/B1: 3.63487
• Sterimol/B2: 4.39092
• Sterimol/B3: 4.57359
• Sterimol/B4: 7.75842
• Sterimol/L: 18.7938

Surface and Volume Properties

• Accessible surface: 733.315
• Positive charged surface: 528.864
• Negative charged surface: 204.451
• Volume: 455.375
• Hydrophobic surface: 492.778
• Hydrophilic surface: 240.537

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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