CHEMBLOCK-ZINC04553301

MMsINC code: MMs00556525

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
• InChI: InChI=1/C23H36O4/c1-22-13-4-3-5-15(22)6-7-16-17-8-9-19(23(17,2)14-12-18(16)22)27-21(26)11-10-20(24)25/h15-19H,3-14H2,1-2H3,(H,24,25)/t15-,16-,17+,18-,19-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=93.2836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -6.99437
• SlogP: 5.1958
• Reactive groups: 1

Topological Properties

• Globularity: 0.105892
• Sterimol/B1: 2.25091
• Sterimol/B2: 3.33862
• Sterimol/B3: 5.33455
• Sterimol/B4: 6.15125
• Sterimol/L: 19.0372

Surface and Volume Properties

• Accessible surface: 616.633
• Positive charged surface: 449.241
• Negative charged surface: 167.392
• Volume: 379.625
• Hydrophobic surface: 460.503
• Hydrophilic surface: 156.13

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: 1
• Oprea's lead like rule: 1