PUBCHEM-ZINC04655324

MMsINC code: MMs03147658

• Type: Neutral
• Formula: C₂₁H₃₀O₂
• SMILES: O(C)c1cc2CCC3C4CCC(O)(CC)C4(CCC3c2cc1)C
• InChI: InChI=1/C21H30O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h6,8,13,17-19,22H,4-5,7,9-12H2,1-3H3/t17-,18-,19-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=140.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 314.469 g/mol
• logS: -5.1597
• SlogP: 4.69237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0627534
• Sterimol/B1: 3.17902
• Sterimol/B2: 3.21749
• Sterimol/B3: 3.79569
• Sterimol/B4: 5.40881
• Sterimol/L: 17.5346

Surface and Volume Properties

• Accessible surface: 542.069
• Positive charged surface: 407.177
• Negative charged surface: 134.892
• Volume: 326.5
• Hydrophobic surface: 470.932
• Hydrophilic surface: 71.137

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1