PUBCHEM-ZINC04215731

MMsINC code: MMs03102207

• Type: Neutral
• Formula: C₂₈H₄₄O₂
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\C(C(C)C)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11-,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1

Potential Energy
Epot(MMFF94)=178.89 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.658 g/mol
• logS: -9.72517
• SlogP: 6.6118
• Reactive groups: 0

Topological Properties

• Globularity: 0.072482
• Sterimol/B1: 3.61963
• Sterimol/B2: 4.0437
• Sterimol/B3: 4.21057
• Sterimol/B4: 9.17452
• Sterimol/L: 18.4823

Surface and Volume Properties

• Accessible surface: 724.757
• Positive charged surface: 526.851
• Negative charged surface: 197.906
• Volume: 454.5
• Hydrophobic surface: 521.705
• Hydrophilic surface: 203.052

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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