PUBCHEM-ZINC04831460

MMsINC code: MMs03177194

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)CC(OC)=O
• InChI: InChI=1/C22H34O4/c1-20-9-6-15(23)12-14(20)4-5-16-17(20)7-10-21(2)18(16)8-11-22(21,25)13-19(24)26-3/h4,15-18,23,25H,5-13H2,1-3H3/t15-,16+,17-,18+,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=144.5 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -3.90682
• SlogP: 3.6043
• Reactive groups: 1

Topological Properties

• Globularity: 0.123783
• Sterimol/B1: 2.61358
• Sterimol/B2: 3.31351
• Sterimol/B3: 4.82874
• Sterimol/B4: 5.54558
• Sterimol/L: 17.56

Surface and Volume Properties

• Accessible surface: 578.919
• Positive charged surface: 443.291
• Negative charged surface: 135.628
• Volume: 364
• Hydrophobic surface: 434.902
• Hydrophilic surface: 144.017

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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