PUBCHEM-ZINC05276354

MMsINC code: MMs03230376

• Type: Neutral
• Formula: C₂₁H₃₀O₄
• SMILES: O1CC23C(CCC2C2C(CC3)C3(C(=CC(=O)CC3)CC2)C)C1(O)CO
• InChI: InChI=1/C21H30O4/c1-19-8-6-14(23)10-13(19)2-3-15-16(19)7-9-20-12-25-21(24,11-22)18(20)5-4-17(15)20/h10,15-18,22,24H,2-9,11-12H2,1H3/t15-,16+,17-,18+,19+,20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=128.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.467 g/mol
• logS: -4.67154
• SlogP: 2.8257
• Reactive groups: 1

Topological Properties

• Globularity: 0.12693
• Sterimol/B1: 2.14812
• Sterimol/B2: 3.36427
• Sterimol/B3: 5.51449
• Sterimol/B4: 5.79615
• Sterimol/L: 15.5915

Surface and Volume Properties

• Accessible surface: 536.63
• Positive charged surface: 383.712
• Negative charged surface: 152.918
• Volume: 337.375
• Hydrophobic surface: 377.781
• Hydrophilic surface: 158.849

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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