PUBCHEM-ZINC05360394

MMsINC code: MMs03248401

• Type: Neutral
• Formula: C₁₆H₂₂O₄
• SMILES: OC(=O)C1C2C1CC\C=C/CCC1C(CC2)C1C(O)=O
• InChI: InChI=1/C16H22O4/c17-15(18)13-9-5-3-1-2-4-6-10-12(8-7-11(9)13)14(10)16(19)20/h1-2,9-14H,3-8H2,(H,17,18)(H,19,20)/b2-1+/t9-,10+,11+,12-,13-,14+

Potential Energy
Epot(MMFF94)=107.509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 278.348 g/mol
• logS: -2.80446
• SlogP: 2.7904
• Reactive groups: 0

Topological Properties

• Globularity: 0.248447
• Sterimol/B1: 2.04368
• Sterimol/B2: 2.97407
• Sterimol/B3: 4.665
• Sterimol/B4: 7.26572
• Sterimol/L: 11.4164

Surface and Volume Properties

• Accessible surface: 468.865
• Positive charged surface: 327.234
• Negative charged surface: 141.631
• Volume: 270.125
• Hydrophobic surface: 292.217
• Hydrophilic surface: 176.648

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1