AURORAFEINCHEMIE-ZINC06733663

MMsINC code: MMs00480531

• Type: Neutral
• Formula: C₂₆H₃₀O₅
• SMILES: O1C(CCCC(=O)CCC\C=C/c2c(C1=O)c(O)cc(OCc1ccccc1C)c2)C
• InChI: InChI=1/C26H30O5/c1-18-9-6-7-12-21(18)17-30-23-15-20-11-4-3-5-13-22(27)14-8-10-19(2)31-26(29)25(20)24(28)16-23/h4,6-7,9,11-12,15-16,19,28H,3,5,8,10,13-14,17H2,1-2H3/b11-4+/t19-/m0/s1

Potential Energy
Epot(MMFF94)=139.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.521 g/mol
• logS: -5.54816
• SlogP: 6.02782
• Reactive groups: 0

Topological Properties

• Globularity: 0.023676
• Sterimol/B1: 3.00851
• Sterimol/B2: 3.28476
• Sterimol/B3: 3.40749
• Sterimol/B4: 8.20809
• Sterimol/L: 19.3857

Surface and Volume Properties

• Accessible surface: 687.342
• Positive charged surface: 443.988
• Negative charged surface: 243.354
• Volume: 420.375
• Hydrophobic surface: 569.922
• Hydrophilic surface: 117.42

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0