PUBCHEM-ZINC04102248

MMsINC code: MMs03091755

• Type: Neutral
• Formula: C₁₉H₂₄O₅
• SMILES: O1C23C(C(CC(O)C2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(O)=O
• InChI: InChI=1/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(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)=99.2543 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: 0.195824
• Sterimol/B1: 3.66806
• Sterimol/B2: 3.7414
• Sterimol/B3: 4.72826
• Sterimol/B4: 6.43479
• Sterimol/L: 13.3171

Surface and Volume Properties

• Accessible surface: 502.275
• Positive charged surface: 327.247
• Negative charged surface: 175.028
• Volume: 305.625
• Hydrophobic surface: 294.105
• Hydrophilic surface: 208.17

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