NCID-ZINC05461629

MMsINC code: MMs02463982

• 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)=129.013 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: 0.175661
• Sterimol/B1: 2.15639
• Sterimol/B2: 2.83456
• Sterimol/B3: 4.40794
• Sterimol/B4: 9.2006
• Sterimol/L: 14.1506

Surface and Volume Properties

• Accessible surface: 535.708
• Positive charged surface: 327.088
• Negative charged surface: 208.621
• Volume: 332.25
• Hydrophobic surface: 332.072
• Hydrophilic surface: 203.636

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