ENAMINE-ZINC06049531

MMsINC code: MMs01651241

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O(C(=O)COC(=O)\C=C\c1cc(OC)c(O)cc1)C1CC(CCC1C(C)C)C
• InChI: InChI=1/C22H30O6/c1-14(2)17-8-5-15(3)11-19(17)28-22(25)13-27-21(24)10-7-16-6-9-18(23)20(12-16)26-4/h6-7,9-10,12,14-15,17,19,23H,5,8,11,13H2,1-4H3/b10-7+/t15-,17-,19-/m1/s1

Potential Energy
Epot(MMFF94)=114.199 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -5.5876
• SlogP: 3.9612
• Reactive groups: 1

Topological Properties

• Globularity: 0.0609743
• Sterimol/B1: 2.43954
• Sterimol/B2: 4.0965
• Sterimol/B3: 4.447
• Sterimol/B4: 7.86184
• Sterimol/L: 19.9313

Surface and Volume Properties

• Accessible surface: 695.472
• Positive charged surface: 472.357
• Negative charged surface: 223.115
• Volume: 386.5
• Hydrophobic surface: 520.988
• Hydrophilic surface: 174.484

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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