PUBCHEM-ZINC06487058

MMsINC code: MMs03761875

• Type: Ionized
• Formula: C₁₉H₂₇O₃-
• SMILES: OCCC(CC\C=C(/CC(Cc1ccccc1)C(=O)[O-])\C)C
• InChI: InChI=1/C19H28O3/c1-15(11-12-20)7-6-8-16(2)13-18(19(21)22)14-17-9-4-3-5-10-17/h3-5,8-10,15,18,20H,6-7,11-14H2,1-2H3,(H,21,22)/p-1/b16-8-/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=37.9488 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 303.422 g/mol
• logS: -4.20453
• SlogP: 2.73027
• Reactive groups: 0

Topological Properties

• Globularity: 0.149245
• Sterimol/B1: 2.35723
• Sterimol/B2: 4.00227
• Sterimol/B3: 5.21505
• Sterimol/B4: 8.73379
• Sterimol/L: 13.092

Surface and Volume Properties

• Accessible surface: 563.227
• Positive charged surface: 342.772
• Negative charged surface: 220.454
• Volume: 329
• Hydrophobic surface: 424.92
• Hydrophilic surface: 138.307

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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