PUBCHEM-ZINC04102288

MMsINC code: MMs03091793

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O1C(CC)C(\C=C\C(=O)C(CC(C)C(O)C(C)C(=O)C(C)C1=O)C)C
• InChI: InChI=1/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1

Potential Energy
Epot(MMFF94)=105.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.58258
• SlogP: 2.9477
• Reactive groups: 1

Topological Properties

• Globularity: 0.185851
• Sterimol/B1: 2.6386
• Sterimol/B2: 3.53336
• Sterimol/B3: 5.92467
• Sterimol/B4: 7.7324
• Sterimol/L: 13.1518

Surface and Volume Properties

• Accessible surface: 564.008
• Positive charged surface: 387.72
• Negative charged surface: 176.289
• Volume: 360.5
• Hydrophobic surface: 366.502
• Hydrophilic surface: 197.506

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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