PUBCHEM-ZINC05167166

MMsINC code: MMs03219429

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC1C2C(C3CCC(C(=O)C)C3(C1)C=O)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C21H28O4/c1-12(23)16-5-6-17-15-4-3-13-9-14(24)7-8-20(13,2)19(15)18(25)10-21(16,17)11-22/h9,11,15-19,25H,3-8,10H2,1-2H3/t15-,16+,17-,18-,19+,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=131.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -2.80263
• SlogP: 2.8733
• Reactive groups: 1

Topological Properties

• Globularity: 0.121101
• Sterimol/B1: 2.19669
• Sterimol/B2: 3.43939
• Sterimol/B3: 3.87123
• Sterimol/B4: 6.49516
• Sterimol/L: 14.894

Surface and Volume Properties

• Accessible surface: 517.924
• Positive charged surface: 348.749
• Negative charged surface: 169.175
• Volume: 331.375
• Hydrophobic surface: 391.877
• Hydrophilic surface: 126.047

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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