PUBCHEM-ZINC05700766

MMsINC code: MMs03353140

• Type: Neutral
• Formula: C₂₃H₃₀O₆
• SMILES: O(CC(O)\C=C/C1C(C\C=C\C\C=C\C(OC)=O)C(O)CC1O)c1ccccc1
• InChI: InChI=1/C23H30O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h2,4-10,12-14,17,19-22,24-26H,3,11,15-16H2,1H3/b7-2+,12-8+,14-13-/t17-,19+,20-,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=120.559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.487 g/mol
• logS: -3.64088
• SlogP: 2.406
• Reactive groups: 0

Topological Properties

• Globularity: 0.042132
• Sterimol/B1: 3.61914
• Sterimol/B2: 4.34492
• Sterimol/B3: 4.6327
• Sterimol/B4: 5.17778
• Sterimol/L: 24.0046

Surface and Volume Properties

• Accessible surface: 743.69
• Positive charged surface: 521.892
• Negative charged surface: 221.797
• Volume: 403
• Hydrophobic surface: 545.125
• Hydrophilic surface: 198.565

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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