PUBCHEM-ZINC05763819

MMsINC code: MMs03377179

• Type: Neutral
• Formula: C₁₈H₂₄O₃
• SMILES: O=C1C2C(CC(CC2C)C)C=CC1(\C=C\C=C\C(O)=O)C
• InChI: InChI=1/C18H24O3/c1-12-10-13(2)16-14(11-12)7-9-18(3,17(16)21)8-5-4-6-15(19)20/h4-9,12-14,16H,10-11H2,1-3H3,(H,19,20)/b6-4+,8-5+/t12-,13+,14-,16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=54.8603 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.387 g/mol
• logS: -4.2954
• SlogP: 3.627
• Reactive groups: 0

Topological Properties

• Globularity: 0.218034
• Sterimol/B1: 2.42456
• Sterimol/B2: 3.99215
• Sterimol/B3: 5.25339
• Sterimol/B4: 7.85476
• Sterimol/L: 14.6637

Surface and Volume Properties

• Accessible surface: 550.104
• Positive charged surface: 360.479
• Negative charged surface: 189.624
• Volume: 298
• Hydrophobic surface: 354.268
• Hydrophilic surface: 195.836

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