PUBCHEM-ZINC06031856

MMsINC code: MMs03504491

• Type: Neutral
• Formula: C₁₅H₁₈O₆
• SMILES: O1CC2C3(C(C=C2C(O)=O)C(C)C(=C3)C)C(O)(CO)C1=O
• InChI: InChI=1/C15H18O6/c1-7-4-14-10(8(7)2)3-9(12(17)18)11(14)5-21-13(19)15(14,20)6-16/h3-4,8,10-11,16,20H,5-6H2,1-2H3,(H,17,18)/t8-,10+,11-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=94.6679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.303 g/mol
• logS: -1.24221
• SlogP: 0.106
• Reactive groups: 0

Topological Properties

• Globularity: 0.346154
• Sterimol/B1: 2.55742
• Sterimol/B2: 4.2205
• Sterimol/B3: 5.10042
• Sterimol/B4: 6.1777
• Sterimol/L: 11.4085

Surface and Volume Properties

• Accessible surface: 465.171
• Positive charged surface: 310.269
• Negative charged surface: 154.902
• Volume: 261.25
• Hydrophobic surface: 221.41
• Hydrophilic surface: 243.761

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