PUBCHEM-ZINC04102247

MMsINC code: MMs03091753

• Type: Neutral
• Formula: C₁₉H₂₄O₅
• SMILES: O1C23C(C(C)(C(O)CC2)C1=O)C(C12CC(C(C1)CCC23)=C)C(O)=O
• InChI: InChI=1/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=99.3756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.396 g/mol
• logS: -3.07481
• SlogP: 2.1362
• Reactive groups: 0

Topological Properties

• Globularity: 0.209291
• Sterimol/B1: 3.59237
• Sterimol/B2: 4.03495
• Sterimol/B3: 4.76399
• Sterimol/B4: 6.17471
• Sterimol/L: 12.9523

Surface and Volume Properties

• Accessible surface: 499.308
• Positive charged surface: 328.788
• Negative charged surface: 170.52
• Volume: 306.125
• Hydrophobic surface: 302.669
• Hydrophilic surface: 196.639

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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