NCID-ZINC05249443

MMsINC code: MMs02450607

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: OC1CC2CCC3C4CCC(C(CCC(O)=O)C)C4(C)C(=O)CC3C2(CC1)C
• InChI: InChI=1/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,23-,24+/m1/s1

Potential Energy
Epot(MMFF94)=148.228 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -5.53114
• SlogP: 4.6861
• Reactive groups: 0

Topological Properties

• Globularity: 0.196202
• Sterimol/B1: 2.24243
• Sterimol/B2: 4.58133
• Sterimol/B3: 6.22305
• Sterimol/B4: 6.40193
• Sterimol/L: 14.513

Surface and Volume Properties

• Accessible surface: 595.196
• Positive charged surface: 419.513
• Negative charged surface: 175.683
• Volume: 390.875
• Hydrophobic surface: 383.909
• Hydrophilic surface: 211.287

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