PUBCHEM-ZINC05599467

MMsINC code: MMs03319495

• Type: Neutral
• Formula: C₂₁H₃₂O₂
• SMILES: OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)C(CC12C)C)CC
• InChI: InChI=1/C21H32O2/c1-4-21(23)10-9-18-17-7-5-14-11-15(22)6-8-16(14)19(17)13(2)12-20(18,21)3/h11,13,16-19,23H,4-10,12H2,1-3H3/t13-,16-,17-,18-,19+,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=110.496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.485 g/mol
• logS: -4.99305
• SlogP: 4.5153
• Reactive groups: 1

Topological Properties

• Globularity: 0.10794
• Sterimol/B1: 3.38054
• Sterimol/B2: 3.85648
• Sterimol/B3: 4.27459
• Sterimol/B4: 5.05076
• Sterimol/L: 15.9488

Surface and Volume Properties

• Accessible surface: 525.635
• Positive charged surface: 366.892
• Negative charged surface: 158.743
• Volume: 331
• Hydrophobic surface: 401.47
• Hydrophilic surface: 124.165

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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