NCID-ZINC05063147

MMsINC code: MMs02434908

• Type: Neutral
• Formula: C₁₅H₂₀O₄
• SMILES: O1C2C(C(=C)C1=O)C(O)\C=C(/CCC1OC1(C2)C)\C
• InChI: InChI=1/C15H20O4/c1-8-4-5-12-15(3,19-12)7-11-13(10(16)6-8)9(2)14(17)18-11/h6,10-13,16H,2,4-5,7H2,1,3H3/b8-6+/t10-,11-,12+,13+,15-/m1/s1

Potential Energy
Epot(MMFF94)=63.0753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.321 g/mol
• logS: -2.09652
• SlogP: 1.7328
• Reactive groups: 1

Topological Properties

• Globularity: 0.243673
• Sterimol/B1: 2.43665
• Sterimol/B2: 3.01702
• Sterimol/B3: 4.09931
• Sterimol/B4: 8.35301
• Sterimol/L: 11.4453

Surface and Volume Properties

• Accessible surface: 453.821
• Positive charged surface: 276.378
• Negative charged surface: 177.443
• Volume: 260.5
• Hydrophobic surface: 291.695
• Hydrophilic surface: 162.126

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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