NCID-ZINC04416469

MMsINC code: MMs02386267

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(O)C3)C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-19-6-3-12(23)9-16(19)17(24)10-13-14(19)4-7-20(2)15(13)5-8-21(20,26)18(25)11-22/h9,13-15,17,22,24,26H,3-8,10-11H2,1-2H3/t13-,14+,15-,17-,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=176.502 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.25462
• SlogP: 1.7816
• Reactive groups: 1

Topological Properties

• Globularity: 0.143933
• Sterimol/B1: 2.54257
• Sterimol/B2: 3.46621
• Sterimol/B3: 5.06018
• Sterimol/B4: 5.51478
• Sterimol/L: 15.7867

Surface and Volume Properties

• Accessible surface: 543.863
• Positive charged surface: 372.741
• Negative charged surface: 171.121
• Volume: 343
• Hydrophobic surface: 338.247
• Hydrophilic surface: 205.616

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