PUBCHEM-ZINC06266278

MMsINC code: MMs03647608

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C24H34O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h10,13,16-17,19,21,27,29H,5-9,11-12H2,1-4H3/t13-,16-,17+,19+,21-,22+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=181.789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -4.06806
• SlogP: 2.5984
• Reactive groups: 1

Topological Properties

• Globularity: 0.165758
• Sterimol/B1: 2.1278
• Sterimol/B2: 2.59097
• Sterimol/B3: 6.54255
• Sterimol/B4: 7.35196
• Sterimol/L: 17.654

Surface and Volume Properties

• Accessible surface: 627.444
• Positive charged surface: 427.207
• Negative charged surface: 200.237
• Volume: 398.75
• Hydrophobic surface: 416.966
• Hydrophilic surface: 210.478

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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