PUBCHEM-ZINC05734626

MMsINC code: MMs03364899

• Type: Neutral
• Formula: C₂₈H₄₂O₃
• SMILES: OC1(CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(O)C4CC4)C)C3(CCC/2)C)\C1=C)C
• InChI: InChI=1/C28H42O3/c1-18(7-14-26(30)21-9-10-21)24-12-13-25-20(6-5-15-27(24,25)3)8-11-22-16-23(29)17-28(4,31)19(22)2/h7-8,11,14,18,21,23-26,29-31H,2,5-6,9-10,12-13,15-17H2,1,3-4H3/b14-7+,20-8-,22-11-/t18-,23-,24-,25-,26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=200.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.641 g/mol
• logS: -7.46996
• SlogP: 5.4807
• Reactive groups: 0

Topological Properties

• Globularity: 0.194062
• Sterimol/B1: 2.29298
• Sterimol/B2: 4.34437
• Sterimol/B3: 5.50933
• Sterimol/B4: 9.277
• Sterimol/L: 16.2429

Surface and Volume Properties

• Accessible surface: 697.275
• Positive charged surface: 485.357
• Negative charged surface: 211.919
• Volume: 449.25
• Hydrophobic surface: 462.776
• Hydrophilic surface: 234.499

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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