AURORAFEINCHEMIE-ZINC04027460

MMsINC code: MMs00462217

• Type: Ionized
• Formula: C₂₅H₃₃O₆-
• SMILES: O=C1CCC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=C1)COC(=O)CCC(=O)[O-]
• InChI: InChI=1/C25H34O6/c1-15(26)19-5-6-20-18-4-3-16-13-17(27)9-12-25(16,21(18)10-11-24(19,20)2)14-31-23(30)8-7-22(28)29/h13,18-21H,3-12,14H2,1-2H3,(H,28,29)/p-1/t18-,19+,20+,21-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=90.4023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 429.533 g/mol
• logS: -5.17634
• SlogP: 2.7769
• Reactive groups: 1

Topological Properties

• Globularity: 0.187955
• Sterimol/B1: 3.15387
• Sterimol/B2: 3.38442
• Sterimol/B3: 5.39125
• Sterimol/B4: 10.5672
• Sterimol/L: 14.9416

Surface and Volume Properties

• Accessible surface: 668.714
• Positive charged surface: 417.322
• Negative charged surface: 251.392
• Volume: 415.875
• Hydrophobic surface: 451.813
• Hydrophilic surface: 216.901

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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