PUBCHEM-ZINC03938750

MMsINC code: MMs03084892

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C)CCC(O)=O
• InChI: InChI=1/C22H30O4/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25)/t16-,17+,18+,20+,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=114.427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.01898
• SlogP: 3.8902
• Reactive groups: 1

Topological Properties

• Globularity: 0.143675
• Sterimol/B1: 3.03426
• Sterimol/B2: 4.15674
• Sterimol/B3: 4.26604
• Sterimol/B4: 5.08818
• Sterimol/L: 17.0466

Surface and Volume Properties

• Accessible surface: 563.336
• Positive charged surface: 361.712
• Negative charged surface: 201.624
• Volume: 351.125
• Hydrophobic surface: 353.147
• Hydrophilic surface: 210.189

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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