NCID-ZINC04535753

MMsINC code: MMs02390263

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C19H26N2O5/c1-3-13(2)16(17(22)21-11-7-10-15(21)18(23)24)20-19(25)26-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-16H,3,7,10-12H2,1-2H3,(H,20,25)(H,23,24)/t13-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=80.7308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.4686
• SlogP: 2.6695
• Reactive groups: 0

Topological Properties

• Globularity: 0.11965
• Sterimol/B1: 2.60674
• Sterimol/B2: 3.8473
• Sterimol/B3: 5.90434
• Sterimol/B4: 6.19862
• Sterimol/L: 17.4893

Surface and Volume Properties

• Accessible surface: 627.294
• Positive charged surface: 411.451
• Negative charged surface: 215.843
• Volume: 348.375
• Hydrophobic surface: 462.965
• Hydrophilic surface: 164.329

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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