AURORAFEINCHEMIE-ZINC04074065

MMsINC code: MMs00466819

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: O(C(=O)c1cc(OC)c(O)cc1)C1CC2C(C=C1C)C(CCCC2(O)C)(C)C
• InChI: InChI=1/C23H32O5/c1-14-11-16-17(23(4,26)10-6-9-22(16,2)3)13-19(14)28-21(25)15-7-8-18(24)20(12-15)27-5/h7-8,11-12,16-17,19,24,26H,6,9-10,13H2,1-5H3/t16-,17+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=161.065 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -4.89916
• SlogP: 4.4697
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780522
• Sterimol/B1: 2.16455
• Sterimol/B2: 2.95785
• Sterimol/B3: 4.56856
• Sterimol/B4: 7.88716
• Sterimol/L: 17.2177

Surface and Volume Properties

• Accessible surface: 642.055
• Positive charged surface: 450.363
• Negative charged surface: 191.692
• Volume: 385.375
• Hydrophobic surface: 474.953
• Hydrophilic surface: 167.102

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1