PUBCHEM-ZINC05497652

MMsINC code: MMs03287024

• Type: Neutral
• Formula: C₁₅H₂₀O₄
• SMILES: OC1C2(C(CC=C(C)C2CC(O)=O)C(=CC1=O)C)C
• InChI: InChI=1/C15H20O4/c1-8-4-5-10-9(2)6-12(16)14(19)15(10,3)11(8)7-13(17)18/h4,6,10-11,14,19H,5,7H2,1-3H3,(H,17,18)/t10-,11+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=81.7522 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 264.321 g/mol
• logS: -1.55366
• SlogP: 1.9397
• Reactive groups: 1

Topological Properties

• Globularity: 0.245707
• Sterimol/B1: 3.08826
• Sterimol/B2: 3.30101
• Sterimol/B3: 4.65173
• Sterimol/B4: 6.6058
• Sterimol/L: 11.8311

Surface and Volume Properties

• Accessible surface: 444.901
• Positive charged surface: 279.104
• Negative charged surface: 165.797
• Volume: 252.5
• Hydrophobic surface: 263.46
• Hydrophilic surface: 181.441

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