NCID-ZINC04720707

MMsINC code: MMs02396587

• Type: Neutral
• Formula: C₁₆H₂₀O₄
• SMILES: OC1(C2C3C(O)(C)C(=O)C=CC3(C(C=C2C)C1=O)C)C
• InChI: InChI=1/C16H20O4/c1-8-7-9-13(18)16(4,20)11(8)12-14(9,2)6-5-10(17)15(12,3)19/h5-7,9,11-12,19-20H,1-4H3/t9-,11-,12+,14+,15+,16+/m0/s1

Potential Energy
Epot(MMFF94)=146.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 276.332 g/mol
• logS: -2.15213
• SlogP: 1.0248
• Reactive groups: 1

Topological Properties

• Globularity: 0.472147
• Sterimol/B1: 2.25793
• Sterimol/B2: 3.9305
• Sterimol/B3: 4.80761
• Sterimol/B4: 7.0509
• Sterimol/L: 11.0502

Surface and Volume Properties

• Accessible surface: 440.877
• Positive charged surface: 269.341
• Negative charged surface: 171.536
• Volume: 262.75
• Hydrophobic surface: 251.239
• Hydrophilic surface: 189.638

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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