NCID-ZINC05208917

MMsINC code: MMs02449386

• Type: Neutral
• Formula: C₁₅H₂₀O₄
• SMILES: O1C2C(CC3C(C(=C2)C)C(O)CC3(O)C)C(=C)C1=O
• InChI: InChI=1/C15H20O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4,9-13,16,18H,2,5-6H2,1,3H3/t9-,10+,11+,12+,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=103.472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.321 g/mol
• logS: -1.70223
• SlogP: 1.1822
• Reactive groups: 0

Topological Properties

• Globularity: 0.162764
• Sterimol/B1: 2.42973
• Sterimol/B2: 2.84172
• Sterimol/B3: 4.03343
• Sterimol/B4: 8.1427
• Sterimol/L: 12.2717

Surface and Volume Properties

• Accessible surface: 457.054
• Positive charged surface: 287.926
• Negative charged surface: 169.128
• Volume: 251.75
• Hydrophobic surface: 240.914
• Hydrophilic surface: 216.14

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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