PUBCHEM-ZINC05497572

MMsINC code: MMs03286972

• Type: Neutral
• Formula: C₁₅H₂₀O₅
• SMILES: OC1C2(C(CC=CC2CC(O)=O)C(=CC1=O)C)COC
• InChI: InChI=1/C15H20O5/c1-9-6-12(16)14(19)15(8-20-2)10(7-13(17)18)4-3-5-11(9)15/h3-4,6,10-11,14,19H,5,7-8H2,1-2H3,(H,17,18)/t10-,11-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=76.3547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.32 g/mol
• logS: -1.03869
• SlogP: 1.1761
• Reactive groups: 1

Topological Properties

• Globularity: 0.46392
• Sterimol/B1: 2.45882
• Sterimol/B2: 4.43714
• Sterimol/B3: 4.68965
• Sterimol/B4: 8.38659
• Sterimol/L: 12.1843

Surface and Volume Properties

• Accessible surface: 469.836
• Positive charged surface: 327.213
• Negative charged surface: 142.623
• Volume: 263.625
• Hydrophobic surface: 288.685
• Hydrophilic surface: 181.151

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