PUBCHEM-ZINC04831300

MMsINC code: MMs03177091

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=136.172 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: 0.0639597
• Sterimol/B1: 3.45531
• Sterimol/B2: 3.57831
• Sterimol/B3: 4.08868
• Sterimol/B4: 6.81795
• Sterimol/L: 18.7423

Surface and Volume Properties

• Accessible surface: 606.909
• Positive charged surface: 439.684
• Negative charged surface: 167.225
• Volume: 368.25
• Hydrophobic surface: 448.372
• Hydrophilic surface: 158.537

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