PUBCHEM-ZINC05763822

MMsINC code: MMs03377181

• Type: Neutral
• Formula: C₁₈H₂₄O₃
• SMILES: O=C1CC2C(C(\C=C\C=C\C(O)=O)=C1C)C(CC(C2)C)C
• InChI: InChI=1/C18H24O3/c1-11-8-12(2)18-14(9-11)10-16(19)13(3)15(18)6-4-5-7-17(20)21/h4-7,11-12,14,18H,8-10H2,1-3H3,(H,20,21)/b6-4+,7-5+/t11-,12+,14+,18-/m1/s1

Potential Energy
Epot(MMFF94)=78.4106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.387 g/mol
• logS: -5.50581
• SlogP: 3.7711
• Reactive groups: 1

Topological Properties

• Globularity: 0.0844053
• Sterimol/B1: 2.56019
• Sterimol/B2: 2.67539
• Sterimol/B3: 4.30833
• Sterimol/B4: 7.78191
• Sterimol/L: 15.7921

Surface and Volume Properties

• Accessible surface: 528.358
• Positive charged surface: 342.83
• Negative charged surface: 185.528
• Volume: 293.875
• Hydrophobic surface: 348.516
• Hydrophilic surface: 179.842

Pharmacophoric Properties

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