SIAL-ZINC04545936

MMsINC code: MMs03922023

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=99.4522 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: 0.209252
• Sterimol/B1: 3.59308
• Sterimol/B2: 4.03489
• Sterimol/B3: 4.7637
• Sterimol/B4: 6.17596
• Sterimol/L: 12.9523

Surface and Volume Properties

• Accessible surface: 495.831
• Positive charged surface: 327.031
• Negative charged surface: 168.8
• Volume: 305.875
• Hydrophobic surface: 299.067
• Hydrophilic surface: 196.764

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