NCID-ZINC05339086

MMsINC code: MMs02452258

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: OC1CC2CCC3C4CCC(C(CC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C23H36O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-19,24H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18-,19+,22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=212.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -5.01592
• SlogP: 4.296
• Reactive groups: 0

Topological Properties

• Globularity: 0.170754
• Sterimol/B1: 3.99503
• Sterimol/B2: 4.50648
• Sterimol/B3: 5.13369
• Sterimol/B4: 5.2477
• Sterimol/L: 15.1583

Surface and Volume Properties

• Accessible surface: 575.936
• Positive charged surface: 399.493
• Negative charged surface: 176.443
• Volume: 372
• Hydrophobic surface: 363.258
• Hydrophilic surface: 212.678

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1