NCID-ZINC05811324

MMsINC code: MMs02500741

• Type: Neutral
• Formula: C₂₂H₃₆O₄
• SMILES: O(C(=O)C)C1C2C(\C=C/C(C\C=C\C(O)(C1)C)C)(CCC2C(O)(C)C)C
• InChI: InChI=1/C22H36O4/c1-15-8-7-11-22(6,25)14-18(26-16(2)23)19-17(20(3,4)24)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17+,18-,19-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=86.0372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.526 g/mol
• logS: -4.14102
• SlogP: 4.0148
• Reactive groups: 0

Topological Properties

• Globularity: 0.361052
• Sterimol/B1: 2.35819
• Sterimol/B2: 3.72414
• Sterimol/B3: 6.3745
• Sterimol/B4: 8.90676
• Sterimol/L: 13.8206

Surface and Volume Properties

• Accessible surface: 587.511
• Positive charged surface: 414.616
• Negative charged surface: 172.895
• Volume: 392.25
• Hydrophobic surface: 419.951
• Hydrophilic surface: 167.56

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