NCID-ZINC04887386

MMsINC code: MMs02412749

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: o1cc(cc1)CCC1(O)C2(C(C(CCC2)(C(OC)=O)C)C(=O)CC1C)C
• InChI: InChI=1/C21H30O5/c1-14-12-16(22)17-19(2,18(23)25-4)8-5-9-20(17,3)21(14,24)10-6-15-7-11-26-13-15/h7,11,13-14,17,24H,5-6,8-10,12H2,1-4H3/t14-,17-,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=126.742 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.25204
• SlogP: 3.53787
• Reactive groups: 0

Topological Properties

• Globularity: 0.188193
• Sterimol/B1: 2.3496
• Sterimol/B2: 3.58874
• Sterimol/B3: 4.66286
• Sterimol/B4: 7.7262
• Sterimol/L: 16.3232

Surface and Volume Properties

• Accessible surface: 578.037
• Positive charged surface: 379.925
• Negative charged surface: 198.112
• Volume: 353.625
• Hydrophobic surface: 474.008
• Hydrophilic surface: 104.029

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1