PUBCHEM-ZINC05497569

MMsINC code: MMs03286969

• Type: Neutral
• Formula: C₁₄H₁₈O₄
• SMILES: OC1C2(C(CC=CC2CC(O)=O)C(=CC1=O)C)C
• InChI: InChI=1/C14H18O4/c1-8-6-11(15)13(18)14(2)9(7-12(16)17)4-3-5-10(8)14/h3-4,6,9-10,13,18H,5,7H2,1-2H3,(H,16,17)/t9-,10-,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=65.6428 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 250.294 g/mol
• logS: -1.22326
• SlogP: 1.5496
• Reactive groups: 1

Topological Properties

• Globularity: 0.26613
• Sterimol/B1: 2.42407
• Sterimol/B2: 3.77276
• Sterimol/B3: 5.17376
• Sterimol/B4: 6.13935
• Sterimol/L: 12.2452

Surface and Volume Properties

• Accessible surface: 426.821
• Positive charged surface: 263.62
• Negative charged surface: 163.202
• Volume: 233.375
• Hydrophobic surface: 225.091
• Hydrophilic surface: 201.73

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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