IBS-ZINC03978056

MMsINC code: MMs01872550

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=147.913 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: 0.152213
• Sterimol/B1: 2.49018
• Sterimol/B2: 2.93951
• Sterimol/B3: 5.4601
• Sterimol/B4: 5.65434
• Sterimol/L: 16.0937

Surface and Volume Properties

• Accessible surface: 539.864
• Positive charged surface: 374.377
• Negative charged surface: 165.487
• Volume: 344
• Hydrophobic surface: 342.407
• Hydrophilic surface: 197.457

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