SIAL-ZINC00402924

MMsINC code: MMs03912666

• Type: Neutral
• Formula: C₂₀H₂₆O₅
• SMILES: O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(C(C1)CCC23)=C)C(OC)=O
• InChI: InChI=1/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13-,14-,15-,18-,19+,20-/m0/s1

Potential Energy
Epot(MMFF94)=108.84 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.423 g/mol
• logS: -3.48714
• SlogP: 2.2246
• Reactive groups: 0

Topological Properties

• Globularity: 0.198337
• Sterimol/B1: 3.28448
• Sterimol/B2: 4.92338
• Sterimol/B3: 5.18203
• Sterimol/B4: 6.35634
• Sterimol/L: 13.7929

Surface and Volume Properties

• Accessible surface: 530.757
• Positive charged surface: 379.259
• Negative charged surface: 151.499
• Volume: 324
• Hydrophobic surface: 380.426
• Hydrophilic surface: 150.331

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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