AURORAFEINCHEMIE-ZINC04731326

MMsINC code: MMs00470696

• Type: Neutral
• Formula: C₂₂H₃₄O₄
• SMILES: O(C(=O)C)C1CC23C(CCC1(C2)C)C1(C(CC3)C(CCC1)(C(O)=O)C)C
• InChI: InChI=1/C22H34O4/c1-14(23)26-17-12-22-11-7-15-20(3,8-5-9-21(15,4)18(24)25)16(22)6-10-19(17,2)13-22/h15-17H,5-13H2,1-4H3,(H,24,25)/t15-,16+,17-,19-,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=216.442 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.51 g/mol
• logS: -5.5388
• SlogP: 4.8057
• Reactive groups: 0

Topological Properties

• Globularity: 0.148935
• Sterimol/B1: 2.3883
• Sterimol/B2: 3.53279
• Sterimol/B3: 4.426
• Sterimol/B4: 6.69562
• Sterimol/L: 15.2893

Surface and Volume Properties

• Accessible surface: 566.518
• Positive charged surface: 402.563
• Negative charged surface: 163.955
• Volume: 355.125
• Hydrophobic surface: 428.723
• Hydrophilic surface: 137.795

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