PUBCHEM-ZINC06495012

MMsINC code: MMs03767657

• Type: Neutral
• Formula: C₁₅H₂₂O₄
• SMILES: O1C2C(C=C3C(C2)(CCCC3C)C)C(O)(CO)C1=O
• InChI: InChI=1/C15H22O4/c1-9-4-3-5-14(2)7-12-11(6-10(9)14)15(18,8-16)13(17)19-12/h6,9,11-12,16,18H,3-5,7-8H2,1-2H3/t9-,11-,12+,14+,15-/m0/s1

Potential Energy
Epot(MMFF94)=97.0191 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.337 g/mol
• logS: -3.04176
• SlogP: 1.4078
• Reactive groups: 0

Topological Properties

• Globularity: 0.190937
• Sterimol/B1: 2.14193
• Sterimol/B2: 3.20502
• Sterimol/B3: 4.46968
• Sterimol/B4: 7.21052
• Sterimol/L: 12.9323

Surface and Volume Properties

• Accessible surface: 444.177
• Positive charged surface: 328.813
• Negative charged surface: 115.364
• Volume: 253.625
• Hydrophobic surface: 289.234
• Hydrophilic surface: 154.943

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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