PUBCHEM-ZINC05530121

MMsINC code: MMs03299527

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(C4(CCC(O)CC4(O)CC3)C=O)C(O)CC12C
• InChI: InChI=1/C23H32O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16-,17+,19-,20+,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=175.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -1.91315
• SlogP: 0.869
• Reactive groups: 1

Topological Properties

• Globularity: 0.13377
• Sterimol/B1: 2.93752
• Sterimol/B2: 3.91388
• Sterimol/B3: 4.66567
• Sterimol/B4: 5.31493
• Sterimol/L: 16.952

Surface and Volume Properties

• Accessible surface: 581.795
• Positive charged surface: 405.078
• Negative charged surface: 176.717
• Volume: 383.75
• Hydrophobic surface: 313.451
• Hydrophilic surface: 268.344

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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