NCID-ZINC04802082

MMsINC code: MMs02407275

• Type: Neutral
• Formula: C₂₄H₃₆O₄
• SMILES: O(C(=O)C)C1CC2=CCC3C4CCC(C(C(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H36O4/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/h5,14,17-21H,6-13H2,1-4H3,(H,26,27)/t14-,17-,18+,19-,20-,21+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=149.297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.548 g/mol
• logS: -6.4739
• SlogP: 5.2178
• Reactive groups: 0

Topological Properties

• Globularity: 0.10192
• Sterimol/B1: 3.10839
• Sterimol/B2: 5.03041
• Sterimol/B3: 5.27397
• Sterimol/B4: 5.33585
• Sterimol/L: 17.6207

Surface and Volume Properties

• Accessible surface: 610.984
• Positive charged surface: 423.785
• Negative charged surface: 187.198
• Volume: 389.125
• Hydrophobic surface: 443.369
• Hydrophilic surface: 167.615

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1