PUBCHEM-ZINC06411605

MMsINC code: MMs03714802

• Type: Neutral
• Formula: C₂₁H₃₂O₆
• SMILES: O1C(C/C(/OC)=C/C(CC(\C=C(/C(O)CC)\C)=C)C)(CO)C(=O)C(C)=C1O
• InChI: InChI=1/C21H32O6/c1-7-18(23)15(4)9-13(2)8-14(3)10-17(26-6)11-21(12-22)19(24)16(5)20(25)27-21/h9-10,14,18,22-23,25H,2,7-8,11-12H2,1,3-6H3/b15-9+,17-10-/t14-,18-,21-/m0/s1

Potential Energy
Epot(MMFF94)=76.9804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.481 g/mol
• logS: -3.19045
• SlogP: 3.3263
• Reactive groups: 1

Topological Properties

• Globularity: 0.0493105
• Sterimol/B1: 2.12482
• Sterimol/B2: 3.63138
• Sterimol/B3: 3.798
• Sterimol/B4: 8.41678
• Sterimol/L: 18.4357

Surface and Volume Properties

• Accessible surface: 681.991
• Positive charged surface: 476.2
• Negative charged surface: 205.791
• Volume: 385.75
• Hydrophobic surface: 449.434
• Hydrophilic surface: 232.557

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1