PUBCHEM-ZINC05767459

MMsINC code: MMs03380213

• Type: Neutral
• Formula: C₂₃H₃₂O₇
• SMILES: O1CC12C1OC3C=C(CCC3(CO)C2(C)C(OC(=O)\C=C\C=C\C(O)C(O)C)C1)C
• InChI: InChI=1/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5+/t15-,16+,17-,18-,19-,21-,22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=137.114 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.502 g/mol
• logS: -3.2747
• SlogP: 1.4175
• Reactive groups: 1

Topological Properties

• Globularity: 0.0685551
• Sterimol/B1: 2.47559
• Sterimol/B2: 3.18238
• Sterimol/B3: 5.09317
• Sterimol/B4: 7.13734
• Sterimol/L: 20.9683

Surface and Volume Properties

• Accessible surface: 696.091
• Positive charged surface: 455.288
• Negative charged surface: 240.803
• Volume: 403.25
• Hydrophobic surface: 463.725
• Hydrophilic surface: 232.366

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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