BACHEM-ZINC02560868

MMsINC code: MMs00483989

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O(C(C)(C)C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)21-11-7-10-15(21)16(22)20-14(17(23)24)12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-/m1/s1

Potential Energy
Epot(MMFF94)=76.5393 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.26573
• SlogP: 2.19797
• Reactive groups: 0

Topological Properties

• Globularity: 0.191413
• Sterimol/B1: 3.92838
• Sterimol/B2: 3.94982
• Sterimol/B3: 5.28028
• Sterimol/B4: 8.30889
• Sterimol/L: 13.7922

Surface and Volume Properties

• Accessible surface: 632.683
• Positive charged surface: 425.676
• Negative charged surface: 207.007
• Volume: 351.75
• Hydrophobic surface: 469.069
• Hydrophilic surface: 163.614

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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