PUBCHEM-ZINC05497332

MMsINC code: MMs03286835

• Type: Neutral
• Formula: C₂₁H₂₈O₄
• SMILES: OC(=O)/C(/C(=C/C(O)=O)/C)=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C
• InChI: InChI=1/C21H28O4/c1-14(8-10-17(20(24)25)16(3)13-19(22)23)9-11-18-15(2)7-6-12-21(18,4)5/h8-11,13H,6-7,12H2,1-5H3,(H,22,23)(H,24,25)/b11-9+,14-8+,16-13-,17-10+

Potential Energy
Epot(MMFF94)=106.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.451 g/mol
• logS: -6.97596
• SlogP: 5.0574
• Reactive groups: 0

Topological Properties

• Globularity: 0.135363
• Sterimol/B1: 2.3108
• Sterimol/B2: 2.64366
• Sterimol/B3: 6.2475
• Sterimol/B4: 6.80481
• Sterimol/L: 16.3976

Surface and Volume Properties

• Accessible surface: 622.406
• Positive charged surface: 411.222
• Negative charged surface: 211.184
• Volume: 352.5
• Hydrophobic surface: 423.482
• Hydrophilic surface: 198.924

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1