CHEMBLOCK-ZINC04367880

MMsINC code: MMs00549550

• Type: Neutral
• Formula: C₂₇H₃₈O₂
• SMILES: O=C1CCC2(C3C(C4CC5CC(C)=C(CC5(C(=O)C)C4(CC3)C)C)CCC2=C1)C
• InChI: InChI=1/C27H38O2/c1-16-12-20-14-24-22-7-6-19-13-21(29)8-10-25(19,4)23(22)9-11-26(24,5)27(20,18(3)28)15-17(16)2/h13,20,22-24H,6-12,14-15H2,1-5H3/t20-,22-,23+,24-,25+,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=304.883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.599 g/mol
• logS: -7.15747
• SlogP: 6.45
• Reactive groups: 1

Topological Properties

• Globularity: 0.130506
• Sterimol/B1: 3.52661
• Sterimol/B2: 3.75751
• Sterimol/B3: 4.52073
• Sterimol/B4: 5.2636
• Sterimol/L: 16.2758

Surface and Volume Properties

• Accessible surface: 594.471
• Positive charged surface: 403.958
• Negative charged surface: 190.512
• Volume: 406.375
• Hydrophobic surface: 503.593
• Hydrophilic surface: 90.878

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 0