IBS-ZINC02139972

MMsINC code: MMs01794718

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NCC(C(O)C(O)=O)(C)C
• InChI: InChI=1/C19H26N2O6/c1-19(2,15(22)17(24)25)12-20-16(23)14-9-6-10-21(14)18(26)27-11-13-7-4-3-5-8-13/h3-5,7-8,14-15,22H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=71.8979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.425 g/mol
• logS: -2.6254
• SlogP: 1.6419
• Reactive groups: 0

Topological Properties

• Globularity: 0.056537
• Sterimol/B1: 2.13864
• Sterimol/B2: 3.12999
• Sterimol/B3: 5.3815
• Sterimol/B4: 6.86262
• Sterimol/L: 19.9833

Surface and Volume Properties

• Accessible surface: 672.053
• Positive charged surface: 433.134
• Negative charged surface: 238.919
• Volume: 357.625
• Hydrophobic surface: 467.039
• Hydrophilic surface: 205.014

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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