PUBCHEM-ZINC05758842

MMsINC code: MMs03373059

• Type: Neutral
• Formula: C₂₇H₄₄O₂
• SMILES: OC1CC2(C(CCC2C(CCCC(C)C)C)\C(\C1)=C/C=C/1\CC(O)CCC\1=C)C
• InChI: InChI=1/C27H44O2/c1-18(2)7-6-8-20(4)25-13-14-26-22(16-24(29)17-27(25,26)5)11-10-21-15-23(28)12-9-19(21)3/h10-11,18,20,23-26,28-29H,3,6-9,12-17H2,1-2,4-5H3/b21-10+,22-11-/t20-,23-,24+,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=171.841 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.647 g/mol
• logS: -8.48717
• SlogP: 6.5898
• Reactive groups: 0

Topological Properties

• Globularity: 0.0725768
• Sterimol/B1: 2.22735
• Sterimol/B2: 3.25488
• Sterimol/B3: 5.80825
• Sterimol/B4: 9.5977
• Sterimol/L: 19.2119

Surface and Volume Properties

• Accessible surface: 718.042
• Positive charged surface: 525.032
• Negative charged surface: 193.01
• Volume: 442.375
• Hydrophobic surface: 520.408
• Hydrophilic surface: 197.634

Pharmacophoric Properties

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