NCID-ZINC04808199

MMsINC code: MMs02409176

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: OC1C2C(C3CCC(C(=O)COC(=O)C)C3(C1)C=O)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C23H30O6/c1-13(25)29-11-20(28)18-6-5-17-16-4-3-14-9-15(26)7-8-22(14,2)21(16)19(27)10-23(17,18)12-24/h9,12,16-19,21,27H,3-8,10-11H2,1-2H3/t16-,17-,18+,19-,21+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=139.659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.2108
• SlogP: 2.4165
• Reactive groups: 1

Topological Properties

• Globularity: 0.0836791
• Sterimol/B1: 2.88717
• Sterimol/B2: 2.97651
• Sterimol/B3: 4.55796
• Sterimol/B4: 7.13982
• Sterimol/L: 18.2368

Surface and Volume Properties

• Accessible surface: 611.521
• Positive charged surface: 403.652
• Negative charged surface: 207.868
• Volume: 374.75
• Hydrophobic surface: 439.414
• Hydrophilic surface: 172.107

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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