IBS-ZINC02113528

MMsINC code: MMs01788165

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16-,18-,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=154.139 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -2.93477
• SlogP: 1.7816
• Reactive groups: 1

Topological Properties

• Globularity: 0.146517
• Sterimol/B1: 2.02096
• Sterimol/B2: 3.79169
• Sterimol/B3: 4.93597
• Sterimol/B4: 6.16936
• Sterimol/L: 15.4332

Surface and Volume Properties

• Accessible surface: 545.003
• Positive charged surface: 377.324
• Negative charged surface: 167.68
• Volume: 345.375
• Hydrophobic surface: 342.544
• Hydrophilic surface: 202.459

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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