PUBCHEM-ZINC05599407

MMsINC code: MMs03319439

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C(CC)C(\C=C(/C)\C(O)C(\C=C(\CC(=O)C(O)C(C)C1=O)/C)C)C
• InChI: InChI=1/C20H32O5/c1-7-17-12(3)10-14(5)18(22)13(4)8-11(2)9-16(21)19(23)15(6)20(24)25-17/h8,10,12-13,15,17-19,22-23H,7,9H2,1-6H3/b11-8+,14-10+/t12-,13-,15-,17+,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=141.096 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.09478
• SlogP: 2.8037
• Reactive groups: 0

Topological Properties

• Globularity: 0.238918
• Sterimol/B1: 2.40613
• Sterimol/B2: 5.13089
• Sterimol/B3: 5.33123
• Sterimol/B4: 5.36622
• Sterimol/L: 12.9495

Surface and Volume Properties

• Accessible surface: 540.736
• Positive charged surface: 374.015
• Negative charged surface: 166.721
• Volume: 355.75
• Hydrophobic surface: 364.097
• Hydrophilic surface: 176.639

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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