PUBCHEM-ZINC05763287

MMsINC code: MMs03376615

• Type: Neutral
• Formula: C₂₂H₃₀O₅
• SMILES: OC1CC2C(C3CCC(C(C(O)=O)C)C13C)C(O)CC1=CC(=O)C=CC12C
• InChI: InChI=1/C22H30O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h6-8,11,14-19,24-25H,4-5,9-10H2,1-3H3,(H,26,27)/t11-,14+,15-,16-,17+,18-,19-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=142.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.477 g/mol
• logS: -3.49563
• SlogP: 2.5728
• Reactive groups: 1

Topological Properties

• Globularity: 0.122674
• Sterimol/B1: 2.3896
• Sterimol/B2: 3.80237
• Sterimol/B3: 4.15399
• Sterimol/B4: 6.5257
• Sterimol/L: 16.9116

Surface and Volume Properties

• Accessible surface: 561.127
• Positive charged surface: 367.421
• Negative charged surface: 193.706
• Volume: 356.75
• Hydrophobic surface: 311.392
• Hydrophilic surface: 249.735

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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