AURORAFEINCHEMIE-ZINC04028897

MMsINC code: MMs00463155

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: o1ccc(CCC2C3(C(CCC2=C)C(CCC3)(C(OC)=O)C)C)c1\C=C\C(O)=O
• InChI: InChI=1/C24H32O5/c1-16-6-10-20-23(2,13-5-14-24(20,3)22(27)28-4)18(16)8-7-17-12-15-29-19(17)9-11-21(25)26/h9,11-12,15,18,20H,1,5-8,10,13-14H2,2-4H3,(H,25,26)/b11-9+/t18-,20-,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=127.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -6.63935
• SlogP: 5.26187
• Reactive groups: 0

Topological Properties

• Globularity: 0.315418
• Sterimol/B1: 3.96081
• Sterimol/B2: 4.76378
• Sterimol/B3: 5.19368
• Sterimol/B4: 6.38308
• Sterimol/L: 13.8968

Surface and Volume Properties

• Accessible surface: 641.137
• Positive charged surface: 420.972
• Negative charged surface: 220.165
• Volume: 395.125
• Hydrophobic surface: 475.06
• Hydrophilic surface: 166.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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