PUBCHEM-ZINC04095783

MMsINC code: MMs03089547

• Type: Neutral
• Formula: C₁₉H₂₄O₅
• SMILES: O1C23C(C(CCC2)(C)C1=O)C(C12CC(=C)C(O)(C1)CCC23)C(O)=O
• InChI: InChI=1/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,16-,17+,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=100.599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.396 g/mol
• logS: -1.95285
• SlogP: 2.2803
• Reactive groups: 0

Topological Properties

• Globularity: 0.209467
• Sterimol/B1: 3.5202
• Sterimol/B2: 4.19033
• Sterimol/B3: 4.73692
• Sterimol/B4: 6.05826
• Sterimol/L: 12.9237

Surface and Volume Properties

• Accessible surface: 494.767
• Positive charged surface: 315.07
• Negative charged surface: 179.697
• Volume: 305.125
• Hydrophobic surface: 299.113
• Hydrophilic surface: 195.654

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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