PUBCHEM-ZINC04213432

MMsINC code: MMs03101769

• Type: Neutral
• Formula: C₂₀H₂₆O₃
• SMILES: OC1(CCC2C3C(C4C(=CC(=O)CC4)C=C3)CCC12C)C(=O)C
• InChI: InChI=1/C20H26O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h3,5,11,15-18,23H,4,6-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=102.96 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.425 g/mol
• logS: -3.76294
• SlogP: 3.2243
• Reactive groups: 1

Topological Properties

• Globularity: 0.0900084
• Sterimol/B1: 2.06135
• Sterimol/B2: 3.39436
• Sterimol/B3: 3.66595
• Sterimol/B4: 6.53695
• Sterimol/L: 15.4259

Surface and Volume Properties

• Accessible surface: 507.843
• Positive charged surface: 329.814
• Negative charged surface: 178.029
• Volume: 312.375
• Hydrophobic surface: 382.584
• Hydrophilic surface: 125.259

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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