NCID-ZINC05157593

MMsINC code: MMs02444577

• Type: Neutral
• Formula: C₂₂H₃₀O₃
• SMILES: Oc1cccc(CCCCCCC\C=C\C\C=C\CC=C)c1C(O)=O
• InChI: InChI=1/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h2,4-5,7-8,15,17-18,23H,1,3,6,9-14,16H2,(H,24,25)/b5-4+,8-7+

Potential Energy
Epot(MMFF94)=56.4606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 342.479 g/mol
• logS: -7.89159
• SlogP: 6.05207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0333427
• Sterimol/B1: 2.91848
• Sterimol/B2: 3.31642
• Sterimol/B3: 4.26533
• Sterimol/B4: 6.83328
• Sterimol/L: 22.6324

Surface and Volume Properties

• Accessible surface: 731.454
• Positive charged surface: 499.503
• Negative charged surface: 231.951
• Volume: 375
• Hydrophobic surface: 520.521
• Hydrophilic surface: 210.933

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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