PUBCHEM-ZINC04215529

MMsINC code: MMs03102183

• Type: Neutral
• Formula: C₂₀H₂₈O
• SMILES: O=C1CC(C)C2(C3C(C4CC=CC4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(17,2)10-8-18(16)20(13,14)3/h4,9,12-13,16-18H,5-8,10-11H2,1-3H3/t13-,16-,17-,18-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=130.396 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.443 g/mol
• logS: -6.41343
• SlogP: 4.9304
• Reactive groups: 1

Topological Properties

• Globularity: 0.188886
• Sterimol/B1: 2.03951
• Sterimol/B2: 2.94382
• Sterimol/B3: 5.40279
• Sterimol/B4: 6.30971
• Sterimol/L: 13.9727

Surface and Volume Properties

• Accessible surface: 474.387
• Positive charged surface: 317.81
• Negative charged surface: 156.577
• Volume: 299.75
• Hydrophobic surface: 360.468
• Hydrophilic surface: 113.919

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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