FDA-ZINC03830697

MMsINC code: MMs01726622

• Type: Neutral
• Formula: C₂₈H₄₆O
• 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/C28H46O/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/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13-/t20-,21-,22+,25+,26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=182.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.675 g/mol
• logS: -10.3343
• SlogP: 7.7209
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500997
• Sterimol/B1: 3.19022
• Sterimol/B2: 4.10034
• Sterimol/B3: 4.39707
• Sterimol/B4: 6.09374
• Sterimol/L: 19.5312

Surface and Volume Properties

• Accessible surface: 691.424
• Positive charged surface: 520.734
• Negative charged surface: 170.689
• Volume: 450.25
• Hydrophobic surface: 555.516
• Hydrophilic surface: 135.908

Pharmacophoric Properties

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