PUBCHEM-ZINC06186477

MMsINC code: MMs03587570

• Type: Neutral
• Formula: C₂₁H₃₂O₄
• SMILES: OC1C2C(C3CCC(C(=O)C)C3(C1)C)C(=O)CC1CC(O)CCC12C
• InChI: InChI=1/C21H32O4/c1-11(22)14-4-5-15-18-16(24)9-12-8-13(23)6-7-20(12,2)19(18)17(25)10-21(14,15)3/h12-15,17-19,23,25H,4-10H2,1-3H3/t12-,13+,14+,15-,17+,18+,19-,20+,21-/m1/s1

Potential Energy
Epot(MMFF94)=203.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.483 g/mol
• logS: -2.78192
• SlogP: 2.745
• Reactive groups: 0

Topological Properties

• Globularity: 0.230455
• Sterimol/B1: 1.969
• Sterimol/B2: 2.82106
• Sterimol/B3: 5.3924
• Sterimol/B4: 8.10903
• Sterimol/L: 13.2628

Surface and Volume Properties

• Accessible surface: 514.33
• Positive charged surface: 363.366
• Negative charged surface: 150.964
• Volume: 341
• Hydrophobic surface: 365.182
• Hydrophilic surface: 149.148

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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