AURORAFEINCHEMIE-ZINC04027461

MMsINC code: MMs00462218

• Type: Neutral
• Formula: C₂₅H₃₄O₆
• 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)/t18-,19-,20+,21-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=141.207 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.541 g/mol
• logS: -4.91589
• SlogP: 4.1116
• Reactive groups: 1

Topological Properties

• Globularity: 0.147264
• Sterimol/B1: 2.25924
• Sterimol/B2: 3.25049
• Sterimol/B3: 4.4216
• Sterimol/B4: 10.8711
• Sterimol/L: 15.5274

Surface and Volume Properties

• Accessible surface: 663.213
• Positive charged surface: 439.308
• Negative charged surface: 223.905
• Volume: 412.125
• Hydrophobic surface: 454.62
• Hydrophilic surface: 208.593

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• 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