PUBCHEM-ZINC04831463

MMsINC code: MMs03177197

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=133.424 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: 0.101844
• Sterimol/B1: 2.27874
• Sterimol/B2: 2.45237
• Sterimol/B3: 5.69555
• Sterimol/B4: 5.94152
• Sterimol/L: 17.514

Surface and Volume Properties

• Accessible surface: 580.011
• Positive charged surface: 446.528
• Negative charged surface: 133.483
• Volume: 363.75
• Hydrophobic surface: 442.649
• Hydrophilic surface: 137.362

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