PUBCHEM-ZINC06031853

MMsINC code: MMs03504487

• 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)=215.084 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: 0.276576
• Sterimol/B1: 2.12375
• Sterimol/B2: 3.04615
• Sterimol/B3: 4.5622
• Sterimol/B4: 7.88263
• Sterimol/L: 12.205

Surface and Volume Properties

• Accessible surface: 463.806
• Positive charged surface: 305.385
• Negative charged surface: 158.421
• Volume: 258.625
• Hydrophobic surface: 211.293
• Hydrophilic surface: 252.513

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