PUBCHEM-ZINC06031941

MMsINC code: MMs03504611

• Type: Neutral
• Formula: C₁₉H₂₆O₆
• SMILES: O1C(CC=CC1=O)\C=C\C(O)(C(O)CC(O)\C=C\C=C/C=C\CO)C
• InChI: InChI=1/C19H26O6/c1-19(24,12-11-16-9-7-10-18(23)25-16)17(22)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-22,24H,9,13-14H2,1H3/b3-2-,6-4-,8-5+,12-11+/t15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=86.3662 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.411 g/mol
• logS: -2.90429
• SlogP: 0.9381
• Reactive groups: 0

Topological Properties

• Globularity: 0.0310449
• Sterimol/B1: 2.00668
• Sterimol/B2: 2.7395
• Sterimol/B3: 4.67001
• Sterimol/B4: 7.8322
• Sterimol/L: 21.2283

Surface and Volume Properties

• Accessible surface: 667.992
• Positive charged surface: 404.22
• Negative charged surface: 263.772
• Volume: 346.875
• Hydrophobic surface: 376.874
• Hydrophilic surface: 291.118

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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