NCID-ZINC04217172

MMsINC code: MMs02383266

• Type: Neutral
• Formula: C₂₇H₃₈O₃
• SMILES: O(C(=O)CCCCCC)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C
• InChI: InChI=1/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

Potential Energy
Epot(MMFF94)=96.0117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.598 g/mol
• logS: -7.74822
• SlogP: 6.01381
• Reactive groups: 1

Topological Properties

• Globularity: 0.0471789
• Sterimol/B1: 3.22331
• Sterimol/B2: 4.2345
• Sterimol/B3: 4.70411
• Sterimol/B4: 6.05283
• Sterimol/L: 23.2839

Surface and Volume Properties

• Accessible surface: 719.172
• Positive charged surface: 512.216
• Negative charged surface: 206.956
• Volume: 433
• Hydrophobic surface: 620.213
• Hydrophilic surface: 98.959

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1