NCID-ZINC04933927

MMsINC code: MMs02416834

• Type: Neutral
• Formula: C₂₁H₂₆O₄
• SMILES: O1CC(=O)C12CCC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C
• InChI: InChI=1/C21H26O4/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(17(24)11-25-21)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23H,3-4,6,8,10-11H2,1-2H3/t14-,15+,16-,18+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=134.553 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.435 g/mol
• logS: -4.05346
• SlogP: 2.6032
• Reactive groups: 1

Topological Properties

• Globularity: 0.18027
• Sterimol/B1: 2.23455
• Sterimol/B2: 4.21781
• Sterimol/B3: 4.46569
• Sterimol/B4: 5.68977
• Sterimol/L: 14.7619

Surface and Volume Properties

• Accessible surface: 521.025
• Positive charged surface: 308.176
• Negative charged surface: 172.474
• Volume: 326.5
• Hydrophobic surface: 343.089
• Hydrophilic surface: 177.936

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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