NCID-ZINC05371366

MMsINC code: MMs02456001

• Type: Neutral
• Formula: C₂₀H₂₆O₄
• SMILES: O1C2\C=C(\CC\C=C(/CC\C=C(\CCC2C(=C)C1=O)/C)\C(O)=O)/C
• InChI: InChI=1/C20H26O4/c1-13-6-4-8-16(19(21)22)9-5-7-14(2)12-18-17(11-10-13)15(3)20(23)24-18/h6,9,12,17-18H,3-5,7-8,10-11H2,1-2H3,(H,21,22)/b13-6-,14-12-,16-9-/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=38.4496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.424 g/mol
• logS: -3.60755
• SlogP: 4.342
• Reactive groups: 0

Topological Properties

• Globularity: 0.181909
• Sterimol/B1: 2.45983
• Sterimol/B2: 3.41827
• Sterimol/B3: 4.24674
• Sterimol/B4: 9.77916
• Sterimol/L: 13.4396

Surface and Volume Properties

• Accessible surface: 546.704
• Positive charged surface: 339.298
• Negative charged surface: 207.406
• Volume: 339.375
• Hydrophobic surface: 355.063
• Hydrophilic surface: 191.641

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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