IBS-ZINC06624450

MMsINC code: MMs01958531

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

Potential Energy
Epot(MMFF94)=161.303 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: 0.0763245
• Sterimol/B1: 2.1905
• Sterimol/B2: 3.2903
• Sterimol/B3: 4.38913
• Sterimol/B4: 8.39415
• Sterimol/L: 17.4097

Surface and Volume Properties

• Accessible surface: 640.842
• Positive charged surface: 448.901
• Negative charged surface: 191.94
• Volume: 387.375
• Hydrophobic surface: 475.251
• Hydrophilic surface: 165.591

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