PUBCHEM-ZINC05751056

MMsINC code: MMs03370573

• 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)=191.497 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: 0.0877043
• Sterimol/B1: 4.01652
• Sterimol/B2: 4.14488
• Sterimol/B3: 4.49234
• Sterimol/B4: 8.59004
• Sterimol/L: 18.2259

Surface and Volume Properties

• Accessible surface: 713.106
• Positive charged surface: 519.484
• Negative charged surface: 193.622
• Volume: 454.125
• Hydrophobic surface: 521.971
• Hydrophilic surface: 191.135

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