CHEMBRIDGE-ZINC03947487

MMsINC code: MMs00757789

• Type: Neutral
• Formula: C₁₆H₂₄O₄
• SMILES: O1C(CCC\C=C\C2C(CC(O)C2)C(O)\C=C\C1=O)C
• InChI: InChI=1/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=46.2294 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 280.364 g/mol
• logS: -2.06542
• SlogP: 1.9624
• Reactive groups: 0

Topological Properties

• Globularity: 0.135783
• Sterimol/B1: 1.98247
• Sterimol/B2: 4.53447
• Sterimol/B3: 5.15175
• Sterimol/B4: 5.63792
• Sterimol/L: 13.6269

Surface and Volume Properties

• Accessible surface: 494.717
• Positive charged surface: 366.382
• Negative charged surface: 128.335
• Volume: 284.75
• Hydrophobic surface: 337.488
• Hydrophilic surface: 157.229

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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