NCID-ZINC05339007

MMsINC code: MMs02452173

• Type: Neutral
• Formula: C₂₄H₃₈O₄
• SMILES: O(C(=O)C)C1CC2CCC3C4CCC(C(C(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H38O4/c1-14(22(26)27)19-7-8-20-18-6-5-16-13-17(28-15(2)25)9-11-23(16,3)21(18)10-12-24(19,20)4/h14,16-21H,5-13H2,1-4H3,(H,26,27)/t14-,16+,17+,18-,19-,20+,21-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=150.793 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.564 g/mol
• logS: -7.50959
• SlogP: 5.2977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858162
• Sterimol/B1: 3.18714
• Sterimol/B2: 4.81655
• Sterimol/B3: 4.82844
• Sterimol/B4: 4.88353
• Sterimol/L: 18.6919

Surface and Volume Properties

• Accessible surface: 617.865
• Positive charged surface: 435.524
• Negative charged surface: 182.341
• Volume: 395.375
• Hydrophobic surface: 460.308
• Hydrophilic surface: 157.557

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