SIAL-ZINC04492862

MMsINC code: MMs03916159

• Type: Neutral
• Formula: C₂₈H₄₄O
• SMILES: OC1C\C(=C/C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C(CC1)=C
• InChI: InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13+/t20-,22+,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=152.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.659 g/mol
• logS: -10.1231
• SlogP: 7.641
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461825
• Sterimol/B1: 2.90776
• Sterimol/B2: 3.32386
• Sterimol/B3: 4.00289
• Sterimol/B4: 7.97326
• Sterimol/L: 19.2468

Surface and Volume Properties

• Accessible surface: 708.391
• Positive charged surface: 505.305
• Negative charged surface: 203.086
• Volume: 450.5
• Hydrophobic surface: 536.553
• Hydrophilic surface: 171.838

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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