NCID-ZINC04743838

MMsINC code: MMs02399669

• 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)=162.391 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: 0.0953466
• Sterimol/B1: 2.1246
• Sterimol/B2: 2.56175
• Sterimol/B3: 6.40883
• Sterimol/B4: 7.9055
• Sterimol/L: 18.3359

Surface and Volume Properties

• Accessible surface: 680.939
• Positive charged surface: 493.19
• Negative charged surface: 187.749
• Volume: 445.875
• Hydrophobic surface: 524.368
• Hydrophilic surface: 156.571

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