PUBCHEM-ZINC06067537

MMsINC code: MMs03520485

• Type: Neutral
• Formula: C₂₄H₃₀O₆
• SMILES: O1C2(CCC1=O)CCC1C3C4(OC4CC12C)C1(C(CC3C(OC)=O)=CC(=O)CC1)C
• InChI: InChI=1/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=142.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.498 g/mol
• logS: -3.08942
• SlogP: 3.1245
• Reactive groups: 1

Topological Properties

• Globularity: 0.198502
• Sterimol/B1: 2.73349
• Sterimol/B2: 3.20931
• Sterimol/B3: 5.21561
• Sterimol/B4: 8.20164
• Sterimol/L: 14.4999

Surface and Volume Properties

• Accessible surface: 584.221
• Positive charged surface: 395.957
• Negative charged surface: 188.264
• Volume: 383.25
• Hydrophobic surface: 441.363
• Hydrophilic surface: 142.858

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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