NCID-ZINC04692569

MMsINC code: MMs02394073

• 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)=154.355 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: 0.441342
• Sterimol/B1: 3.47296
• Sterimol/B2: 4.71831
• Sterimol/B3: 4.89832
• Sterimol/B4: 7.04248
• Sterimol/L: 11.4629

Surface and Volume Properties

• Accessible surface: 551.349
• Positive charged surface: 362.553
• Negative charged surface: 188.795
• Volume: 348.25
• Hydrophobic surface: 361.266
• Hydrophilic surface: 190.083

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