PUBCHEM-ZINC06036196

MMsINC code: MMs03505977

• Type: Neutral
• Formula: C₂₇H₄₂O₄
• SMILES: OC1CC(O)C\C(=C/C=C/2\C3CCC(C(CCC(=O)C(O)(C)C)C)C3(CCC\2)C)\C1=C
• InChI: InChI=1/C27H42O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-24,28-29,31H,2,6-8,11-16H2,1,3-5H3/b19-9-,20-10+/t17-,21+,22-,23+,24-,27-/m1/s1

Potential Energy
Epot(MMFF94)=183.558 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.629 g/mol
• logS: -7.39753
• SlogP: 4.8837
• Reactive groups: 1

Topological Properties

• Globularity: 0.0693104
• Sterimol/B1: 3.50526
• Sterimol/B2: 4.40522
• Sterimol/B3: 4.51534
• Sterimol/B4: 7.80855
• Sterimol/L: 19.4565

Surface and Volume Properties

• Accessible surface: 736.215
• Positive charged surface: 513.149
• Negative charged surface: 223.066
• Volume: 450.75
• Hydrophobic surface: 487.568
• Hydrophilic surface: 248.647

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