PUBCHEM-ZINC06030260

MMsINC code: MMs03502729

• Type: Neutral
• Formula: C₂₂H₃₀O₄
• SMILES: OC1CC2C(C3CCC(C(C(O)=O)C)C13C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26)/t12-,15-,16+,17-,18-,19+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=142.268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.478 g/mol
• logS: -4.84029
• SlogP: 3.602
• Reactive groups: 1

Topological Properties

• Globularity: 0.102946
• Sterimol/B1: 2.77514
• Sterimol/B2: 3.5527
• Sterimol/B3: 3.68234
• Sterimol/B4: 6.51183
• Sterimol/L: 16.9019

Surface and Volume Properties

• Accessible surface: 545.493
• Positive charged surface: 366.485
• Negative charged surface: 179.009
• Volume: 348.25
• Hydrophobic surface: 341.049
• Hydrophilic surface: 204.444

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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