AURORAFEINCHEMIE-ZINC04064236

MMsINC code: MMs00465231

• Type: Neutral
• Formula: C₂₃H₃₄O₅
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C
• InChI: InChI=1/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/t14-,16+,17-,18+,19+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=102.159 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.52 g/mol
• logS: -4.917
• SlogP: 4.3748
• Reactive groups: 1

Topological Properties

• Globularity: 0.108208
• Sterimol/B1: 2.38795
• Sterimol/B2: 2.77432
• Sterimol/B3: 5.76193
• Sterimol/B4: 5.83163
• Sterimol/L: 18.9824

Surface and Volume Properties

• Accessible surface: 618.464
• Positive charged surface: 422.872
• Negative charged surface: 195.591
• Volume: 380.375
• Hydrophobic surface: 419.749
• Hydrophilic surface: 198.715

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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