PUBCHEM-ZINC02509531

MMsINC code: MMs02890845

• Type: Neutral
• Formula: C₂₄H₃₆O₃
• SMILES: O=C1CCC2(C3C(C4CCC(C(CCC(O)=O)C)C4(CC3)C)CCC2=C1)C
• InChI: InChI=1/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19+,20+,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=151.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.549 g/mol
• logS: -8.04706
• SlogP: 5.6354
• Reactive groups: 1

Topological Properties

• Globularity: 0.13565
• Sterimol/B1: 2.70803
• Sterimol/B2: 4.22584
• Sterimol/B3: 5.26482
• Sterimol/B4: 5.69989
• Sterimol/L: 18.0914

Surface and Volume Properties

• Accessible surface: 598.101
• Positive charged surface: 399.617
• Negative charged surface: 198.484
• Volume: 380.875
• Hydrophobic surface: 410.221
• Hydrophilic surface: 187.88

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