NCID-ZINC05339090

MMsINC code: MMs02452264

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=155.322 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: 0.0851412
• Sterimol/B1: 2.2166
• Sterimol/B2: 3.49284
• Sterimol/B3: 3.83996
• Sterimol/B4: 6.45405
• Sterimol/L: 18.306

Surface and Volume Properties

• Accessible surface: 579.817
• Positive charged surface: 414.976
• Negative charged surface: 164.841
• Volume: 373.625
• Hydrophobic surface: 375.368
• Hydrophilic surface: 204.449

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