NCID-ZINC05103700

MMsINC code: MMs02440055

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: O(C(=O)C)C1CC2CCC3C(CCC4C3CCC4C(CC(O)=O)C)C2(CC1)C
• InChI: InChI=1/C24H38O4/c1-14(12-23(26)27)18-6-7-20-19(18)8-9-22-21(20)5-4-16-13-17(28-15(2)25)10-11-24(16,22)3/h14,16-22H,4-13H2,1-3H3,(H,26,27)/t14-,16+,17+,18-,19-,20-,21-,22-,24+/m1/s1

Potential Energy
Epot(MMFF94)=139.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -7.82304
• SlogP: 5.2977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748869
• Sterimol/B1: 1.969
• Sterimol/B2: 3.80698
• Sterimol/B3: 4.06552
• Sterimol/B4: 6.69801
• Sterimol/L: 20.3514

Surface and Volume Properties

• Accessible surface: 643.86
• Positive charged surface: 460.206
• Negative charged surface: 183.654
• Volume: 396
• Hydrophobic surface: 480.314
• Hydrophilic surface: 163.546

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 1
• Oprea's lead like rule: 1