PUBCHEM-ZINC06019951

MMsINC code: MMs03495105

• Type: Neutral
• Formula: C₂₇H₄₂O₄
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\CC(O)(CO)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C27H42O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h5,7,9-10,18,22-25,28-31H,2,6,8,11-17H2,1,3-4H3/b7-5+,20-9-,21-10-/t18-,22-,23-,24-,25-,26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=212.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.629 g/mol
• logS: -6.83408
• SlogP: 4.4531
• Reactive groups: 0

Topological Properties

• Globularity: 0.0807583
• Sterimol/B1: 3.17646
• Sterimol/B2: 3.24282
• Sterimol/B3: 4.55525
• Sterimol/B4: 9.90126
• Sterimol/L: 17.8625

Surface and Volume Properties

• Accessible surface: 727.972
• Positive charged surface: 529.683
• Negative charged surface: 198.289
• Volume: 452.5
• Hydrophobic surface: 476.353
• Hydrophilic surface: 251.619

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