AURORAFEINCHEMIE-ZINC03849975

MMsINC code: MMs00457202

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C)C#C
• InChI: InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,15-18,22-23H,5-12H2,2-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=124.95 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -5.16868
• SlogP: 3.67441
• Reactive groups: 0

Topological Properties

• Globularity: 0.181266
• Sterimol/B1: 2.38517
• Sterimol/B2: 3.2634
• Sterimol/B3: 5.29486
• Sterimol/B4: 5.83768
• Sterimol/L: 14.3322

Surface and Volume Properties

• Accessible surface: 523.459
• Positive charged surface: 373.889
• Negative charged surface: 149.57
• Volume: 327
• Hydrophobic surface: 411.28
• Hydrophilic surface: 112.179

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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