AURORAFEINCHEMIE-ZINC04026083

MMsINC code: MMs00461543

• Type: Neutral
• Formula: C₂₄H₃₈O₃
• SMILES: OC1CC2=CCC3C4CCC(C(CCC(O)=O)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C24H38O3/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/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/t15-,17-,18+,19-,20+,21+,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=135.16 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.565 g/mol
• logS: -7.19972
• SlogP: 5.4272
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666925
• Sterimol/B1: 2.00256
• Sterimol/B2: 3.37206
• Sterimol/B3: 3.83816
• Sterimol/B4: 6.636
• Sterimol/L: 19.1061

Surface and Volume Properties

• Accessible surface: 606.76
• Positive charged surface: 440.753
• Negative charged surface: 166.007
• Volume: 387.5
• Hydrophobic surface: 415.645
• Hydrophilic surface: 191.115

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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