ASINEX-ZINC05007202

MMsINC code: MMs00434566

• Type: Neutral
• Formula: C₂₂H₂₆O₄
• SMILES: O(C(=O)C)C1(CCC2C3C(c4c(cc(O)cc4)CC3)C(O)CC12C)C#C
• InChI: InChI=1/C22H26O4/c1-4-22(26-13(2)23)10-9-18-17-7-5-14-11-15(24)6-8-16(14)20(17)19(25)12-21(18,22)3/h1,6,8,11,17-20,24-25H,5,7,9-10,12H2,2-3H3/t17-,18+,19+,20+,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=135.486 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.446 g/mol
• logS: -4.41045
• SlogP: 3.15418
• Reactive groups: 0

Topological Properties

• Globularity: 0.110295
• Sterimol/B1: 2.51368
• Sterimol/B2: 4.05335
• Sterimol/B3: 5.37609
• Sterimol/B4: 6.68974
• Sterimol/L: 17.2649

Surface and Volume Properties

• Accessible surface: 570.724
• Positive charged surface: 365.929
• Negative charged surface: 204.794
• Volume: 345.625
• Hydrophobic surface: 447.54
• Hydrophilic surface: 123.184

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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