PUBCHEM-ZINC02045701

MMsINC code: MMs02864763

• Type: Neutral
• Formula: C₁₈H₂₂O₄
• SMILES: O(C(=O)c1ccccc1C(O)=O)C(CCCCCC)(C#C)C
• InChI: InChI=1/C18H22O4/c1-4-6-7-10-13-18(3,5-2)22-17(21)15-12-9-8-11-14(15)16(19)20/h2,8-9,11-12H,4,6-7,10,13H2,1,3H3,(H,19,20)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=61.1485 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 302.37 g/mol
• logS: -5.57173
• SlogP: 3.90391
• Reactive groups: 0

Topological Properties

• Globularity: 0.0724849
• Sterimol/B1: 3.19064
• Sterimol/B2: 3.88791
• Sterimol/B3: 5.26131
• Sterimol/B4: 7.08975
• Sterimol/L: 16.7798

Surface and Volume Properties

• Accessible surface: 589.329
• Positive charged surface: 377.105
• Negative charged surface: 212.224
• Volume: 310.625
• Hydrophobic surface: 460.64
• Hydrophilic surface: 128.689

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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