PUBCHEM-ZINC04831301

MMsINC code: MMs03177092

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O1CCOC12CC1=CCC3C(C(O)C(C=O)C(CCC(=O)C)C3=O)C1(CC2)C
• InChI: InChI=1/C22H30O6/c1-13(24)3-5-15-17(12-23)20(26)18-16(19(15)25)6-4-14-11-22(27-9-10-28-22)8-7-21(14,18)2/h4,12,15-18,20,26H,3,5-11H2,1-2H3/t15-,16-,17+,18-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=137.896 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -1.41116
• SlogP: 2.2263
• Reactive groups: 1

Topological Properties

• Globularity: 0.173204
• Sterimol/B1: 2.25165
• Sterimol/B2: 2.90818
• Sterimol/B3: 6.15556
• Sterimol/B4: 8.6411
• Sterimol/L: 16.2287

Surface and Volume Properties

• Accessible surface: 602.34
• Positive charged surface: 425.657
• Negative charged surface: 176.683
• Volume: 368.375
• Hydrophobic surface: 432.11
• Hydrophilic surface: 170.23

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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