PUBCHEM-ZINC05820841

MMsINC code: MMs03399862

• Type: Neutral
• Formula: C₂₀H₃₀O₄
• SMILES: O=C/1C=CC(C\C=C\CCCC(O)=O)\C\1=C/CC(O)CCCCC
• InChI: InChI=1/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4+,18-14+/t16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=38.1514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.456 g/mol
• logS: -4.20545
• SlogP: 4.2004
• Reactive groups: 1

Topological Properties

• Globularity: 0.0722587
• Sterimol/B1: 3.24708
• Sterimol/B2: 3.50658
• Sterimol/B3: 5.69118
• Sterimol/B4: 10.3721
• Sterimol/L: 14.6455

Surface and Volume Properties

• Accessible surface: 683.43
• Positive charged surface: 462.774
• Negative charged surface: 220.656
• Volume: 353.375
• Hydrophobic surface: 436.167
• Hydrophilic surface: 247.263

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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