PUBCHEM-ZINC05497692

MMsINC code: MMs03287062

• Type: Neutral
• Formula: C₂₃H₂₈O₆
• SMILES: O1CC12C1OC3C=C(CCC3(C)C2(C)C(OC(=O)\C=C\C=C\C=C/C(O)=O)C1)C
• InChI: InChI=1/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/b5-4+,8-6-,9-7+/t16-,17-,18+,21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=149.108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.471 g/mol
• logS: -5.01088
• SlogP: 3.3442
• Reactive groups: 1

Topological Properties

• Globularity: 0.0623123
• Sterimol/B1: 2.39879
• Sterimol/B2: 3.14541
• Sterimol/B3: 4.67318
• Sterimol/B4: 9.10892
• Sterimol/L: 19.9907

Surface and Volume Properties

• Accessible surface: 664.872
• Positive charged surface: 388.058
• Negative charged surface: 276.813
• Volume: 382.875
• Hydrophobic surface: 476.709
• Hydrophilic surface: 188.163

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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