PUBCHEM-ZINC03902465

MMsINC code: MMs03083865

• Type: Neutral
• Formula: C₂₀H₂₄O₅
• SMILES: O(C(=O)C)C1CC2(C(C3CCc4c(ccc(O)c4)C13O)CCC2=O)C
• InChI: InChI=1/C20H24O5/c1-11(21)25-18-10-19(2)15(7-8-17(19)23)16-5-3-12-9-13(22)4-6-14(12)20(16,18)24/h4,6,9,15-16,18,22,24H,3,5,7-8,10H2,1-2H3/t15-,16+,18+,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=127.677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.407 g/mol
• logS: -2.93397
• SlogP: 2.77447
• Reactive groups: 0

Topological Properties

• Globularity: 0.217838
• Sterimol/B1: 2.31225
• Sterimol/B2: 2.33518
• Sterimol/B3: 5.47799
• Sterimol/B4: 9.13317
• Sterimol/L: 13.9618

Surface and Volume Properties

• Accessible surface: 540.816
• Positive charged surface: 352.346
• Negative charged surface: 188.47
• Volume: 321
• Hydrophobic surface: 385.205
• Hydrophilic surface: 155.611

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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