AURORAFEINCHEMIE-ZINC03958504

MMsINC code: MMs00459689

• Type: Neutral
• Formula: C₂₈H₄₄O₂
• SMILES: OC1C\C(=C\C=C/2\C3CCC(C(\C=C\C(C(O)(C)C)C)C)C3(CCC\2)C)\C(CC1)=C
• InChI: InChI=1/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1

Potential Energy
Epot(MMFF94)=163.008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.658 g/mol
• logS: -7.96351
• SlogP: 6.7559
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844944
• Sterimol/B1: 2.67291
• Sterimol/B2: 3.67935
• Sterimol/B3: 5.40034
• Sterimol/B4: 7.68583
• Sterimol/L: 19.6518

Surface and Volume Properties

• Accessible surface: 721.392
• Positive charged surface: 524.977
• Negative charged surface: 196.414
• Volume: 453.125
• Hydrophobic surface: 531.043
• Hydrophilic surface: 190.349

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