PUBCHEM-ZINC05599153

MMsINC code: MMs03319151

• Type: Neutral
• Formula: C₂₁H₃₂O₆
• SMILES: O1C(CC)C(O)(\C=C\C=C\C(=O)C(CC(C)C(O)C(\C=C/C1=O)C)C)CO
• InChI: InChI=1/C21H32O6/c1-5-18-21(26,13-22)11-7-6-8-17(23)15(3)12-16(4)20(25)14(2)9-10-19(24)27-18/h6-11,14-16,18,20,22,25-26H,5,12-13H2,1-4H3/b8-6+,10-9-,11-7+/t14-,15+,16-,18+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=151.25 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.481 g/mol
• logS: -2.69041
• SlogP: 1.9422
• Reactive groups: 1

Topological Properties

• Globularity: 0.126936
• Sterimol/B1: 3.26539
• Sterimol/B2: 3.60205
• Sterimol/B3: 4.02019
• Sterimol/B4: 7.34727
• Sterimol/L: 14.4474

Surface and Volume Properties

• Accessible surface: 590.473
• Positive charged surface: 415.782
• Negative charged surface: 174.691
• Volume: 376.375
• Hydrophobic surface: 385.638
• Hydrophilic surface: 204.835

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 1