PUBCHEM-ZINC05497654

MMsINC code: MMs03287026

• Type: Neutral
• Formula: C₁₆H₂₂O₅
• SMILES: OC1C2(C(CC=C(C)C2CC(O)=O)C(=CC1=O)C)COC
• InChI: InChI=1/C16H22O5/c1-9-4-5-11-10(2)6-13(17)15(20)16(11,8-21-3)12(9)7-14(18)19/h4,6,11-12,15,20H,5,7-8H2,1-3H3,(H,18,19)/t11-,12+,15+,16-/m0/s1

Potential Energy
Epot(MMFF94)=92.2359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 294.347 g/mol
• logS: -1.36909
• SlogP: 1.5662
• Reactive groups: 1

Topological Properties

• Globularity: 0.46097
• Sterimol/B1: 2.55244
• Sterimol/B2: 4.43181
• Sterimol/B3: 5.82836
• Sterimol/B4: 6.24684
• Sterimol/L: 11.7922

Surface and Volume Properties

• Accessible surface: 487.271
• Positive charged surface: 341.156
• Negative charged surface: 146.115
• Volume: 278.5
• Hydrophobic surface: 325.237
• Hydrophilic surface: 162.034

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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