PUBCHEM-ZINC06186328

MMsINC code: MMs03587423

• Type: Neutral
• Formula: C₂₃H₂₈O₆
• SMILES: O1C23C4C(=CCC2(C)C(O)(CC13)C(=O)COC(=O)C)C1(C(=CC(=O)CC1)CC4)C
• InChI: InChI=1/C23H28O6/c1-13(24)28-12-18(26)22(27)11-19-23(29-19)17-5-4-14-10-15(25)6-8-20(14,2)16(17)7-9-21(22,23)3/h7,10,17,19,27H,4-6,8-9,11-12H2,1-3H3/t17-,19-,20-,21+,22+,23-/m0/s1

Potential Energy
Epot(MMFF94)=142.911 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.471 g/mol
• logS: -3.56814
• SlogP: 2.433
• Reactive groups: 1

Topological Properties

• Globularity: 0.124194
• Sterimol/B1: 2.36023
• Sterimol/B2: 3.28453
• Sterimol/B3: 4.61172
• Sterimol/B4: 8.32483
• Sterimol/L: 16.8476

Surface and Volume Properties

• Accessible surface: 608.797
• Positive charged surface: 376.838
• Negative charged surface: 231.958
• Volume: 372.625
• Hydrophobic surface: 414.45
• Hydrophilic surface: 194.347

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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