PUBCHEM-ZINC05923643

MMsINC code: MMs03445210

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1CC(O)C\C(=C\C=C\2/C3CCC(C(\C=C\CC(O)(CC)C)C)C3(CCC/2)C)\C1=C
• InChI: InChI=1/C28H44O3/c1-6-27(4,31)15-7-9-19(2)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)3/h7,9,11-12,19,23-26,29-31H,3,6,8,10,13-18H2,1-2,4-5H3/b9-7+,21-11-,22-12-/t19-,23+,24+,25+,26-,27+,28-/m1/s1

Potential Energy
Epot(MMFF94)=207.712 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.5656
• SlogP: 5.8708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0520988
• Sterimol/B1: 3.11137
• Sterimol/B2: 3.95784
• Sterimol/B3: 4.93806
• Sterimol/B4: 6.55386
• Sterimol/L: 20.6286

Surface and Volume Properties

• Accessible surface: 726.909
• Positive charged surface: 529.476
• Negative charged surface: 197.433
• Volume: 458
• Hydrophobic surface: 509.14
• Hydrophilic surface: 217.769

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