PUBCHEM-ZINC04655119

MMsINC code: MMs03147508

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)C
• InChI: InChI=1/C21H28O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-16,18,25H,4-9,11H2,1-3H3/t15-,16-,18+,19-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=127.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -3.03886
• SlogP: 3.0174
• Reactive groups: 1

Topological Properties

• Globularity: 0.165695
• Sterimol/B1: 2.08376
• Sterimol/B2: 2.93429
• Sterimol/B3: 4.90099
• Sterimol/B4: 6.69329
• Sterimol/L: 14.6194

Surface and Volume Properties

• Accessible surface: 515.408
• Positive charged surface: 327.245
• Negative charged surface: 188.163
• Volume: 331.875
• Hydrophobic surface: 380.782
• Hydrophilic surface: 134.626

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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