AURORAFEINCHEMIE-ZINC04083831

MMsINC code: MMs00467580

• Type: Neutral
• Formula: C₂₅H₃₂O₅
• SMILES: O(C(=O)CCC(O)=O)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C#C
• InChI: InChI=1/C25H32O5/c1-4-25(30-22(29)8-7-21(27)28)14-11-20-18-6-5-16-15-17(26)9-12-23(16,2)19(18)10-13-24(20,25)3/h1,15,18-20H,5-14H2,2-3H3,(H,27,28)/t18-,19+,20+,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=114.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.526 g/mol
• logS: -5.75311
• SlogP: 4.29831
• Reactive groups: 1

Topological Properties

• Globularity: 0.130492
• Sterimol/B1: 3.35266
• Sterimol/B2: 3.96168
• Sterimol/B3: 5.5852
• Sterimol/B4: 5.76149
• Sterimol/L: 18.5628

Surface and Volume Properties

• Accessible surface: 648.969
• Positive charged surface: 418.445
• Negative charged surface: 230.524
• Volume: 402
• Hydrophobic surface: 463.782
• Hydrophilic surface: 185.187

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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