PUBCHEM-ZINC06032398

MMsINC code: MMs03505116

• Type: Neutral
• Formula: C₂₈H₄₄O₃
• SMILES: OC1C\C(=C\C=C\2/C3CCC(C(\C=C\C(O)(C(O)(C)C)C)C)C3(CCC/2)C)\C(CC1)=C
• InChI: InChI=1/C28H44O3/c1-19-9-12-23(29)18-22(19)11-10-21-8-7-16-27(5)24(13-14-25(21)27)20(2)15-17-28(6,31)26(3,4)30/h10-11,15,17,20,23-25,29-31H,1,7-9,12-14,16,18H2,2-6H3/b17-15+,21-10-,22-11-/t20-,23-,24-,25+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=211.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.657 g/mol
• logS: -7.69104
• SlogP: 5.8708
• Reactive groups: 0

Topological Properties

• Globularity: 0.0825504
• Sterimol/B1: 2.93123
• Sterimol/B2: 4.05556
• Sterimol/B3: 4.8733
• Sterimol/B4: 9.3153
• Sterimol/L: 17.5213

Surface and Volume Properties

• Accessible surface: 727.321
• Positive charged surface: 512.986
• Negative charged surface: 214.336
• Volume: 461
• Hydrophobic surface: 516.395
• Hydrophilic surface: 210.926

Pharmacophoric Properties

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