PUBCHEM-ZINC05820775

MMsINC code: MMs03399754

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: O\1C2C(CC/C/1=C\CCC(O)=O)C(\C=C\C(O)CCCCC)C(O)C2
• InChI: InChI=1/C20H32O5/c1-2-3-4-6-14(21)9-11-16-17-12-10-15(7-5-8-20(23)24)25-19(17)13-18(16)22/h7,9,11,14,16-19,21-22H,2-6,8,10,12-13H2,1H3,(H,23,24)/b11-9+,15-7-/t14-,16+,17+,18+,19-/m0/s1

Potential Energy
Epot(MMFF94)=45.2709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.53378
• SlogP: 3.4085
• Reactive groups: 0

Topological Properties

• Globularity: 0.0403381
• Sterimol/B1: 3.6402
• Sterimol/B2: 3.69741
• Sterimol/B3: 4.5093
• Sterimol/B4: 5.40891
• Sterimol/L: 22.7944

Surface and Volume Properties

• Accessible surface: 682.831
• Positive charged surface: 511.539
• Negative charged surface: 171.291
• Volume: 361
• Hydrophobic surface: 450.588
• Hydrophilic surface: 232.243

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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