NCID-ZINC04706342

MMsINC code: MMs02394968

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(=C3)C)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C24H32O6/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/h9-10,16-17,19,21,27,29H,5-8,11-12H2,1-4H3/t16-,17-,19-,21+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=163.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -3.35862
• SlogP: 2.5185
• Reactive groups: 1

Topological Properties

• Globularity: 0.0786184
• Sterimol/B1: 2.77996
• Sterimol/B2: 3.09689
• Sterimol/B3: 4.17034
• Sterimol/B4: 7.50788
• Sterimol/L: 18.3994

Surface and Volume Properties

• Accessible surface: 633.261
• Positive charged surface: 402.114
• Negative charged surface: 231.147
• Volume: 392.875
• Hydrophobic surface: 433.043
• Hydrophilic surface: 200.218

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1