PUBCHEM-ZINC04102405

MMsINC code: MMs03091872

• Type: Neutral
• Formula: C₂₀H₃₂O₆
• SMILES: O1C(C\C=C\C=C\C(=O)C(CC(CC)C(O)C(OC)C(O)CC1=O)C)C
• InChI: InChI=1/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=201.892 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.47 g/mol
• logS: -2.52337
• SlogP: 2.1826
• Reactive groups: 1

Topological Properties

• Globularity: 0.190765
• Sterimol/B1: 3.40279
• Sterimol/B2: 4.39992
• Sterimol/B3: 5.21365
• Sterimol/B4: 7.29493
• Sterimol/L: 13.3567

Surface and Volume Properties

• Accessible surface: 570.718
• Positive charged surface: 401.439
• Negative charged surface: 169.279
• Volume: 365.75
• Hydrophobic surface: 409.962
• Hydrophilic surface: 160.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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