PUBCHEM-ZINC05359308

MMsINC code: MMs03248042

• Type: Neutral
• Formula: C₂₉H₄₆O₂
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(C)C)(C)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C29H46O2/c1-19(2)28(5,6)16-14-20(3)25-12-13-26-22(9-8-15-29(25,26)7)10-11-23-17-24(30)18-27(31)21(23)4/h10-11,14,16,19-20,24-27,30-31H,4,8-9,12-13,15,17-18H2,1-3,5-7H3/b16-14+,22-10-,23-11-/t20-,24+,25-,26+,27-,29-/m1/s1

Potential Energy
Epot(MMFF94)=211.15 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.685 g/mol
• logS: -10.2404
• SlogP: 7.0019
• Reactive groups: 0

Topological Properties

• Globularity: 0.0971332
• Sterimol/B1: 2.30422
• Sterimol/B2: 4.5018
• Sterimol/B3: 5.84148
• Sterimol/B4: 8.90683
• Sterimol/L: 17.616

Surface and Volume Properties

• Accessible surface: 733.868
• Positive charged surface: 526.63
• Negative charged surface: 207.238
• Volume: 466.875
• Hydrophobic surface: 521.098
• Hydrophilic surface: 212.77

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