IFLAB-ZINC04280031

MMsINC code: MMs02035921

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₄
• SMILES: O(C)c1ccccc1NC(=O)CC(NCCC=1CCCCC=1)C(O)=O
• InChI: InChI=1/C19H26N2O4/c1-25-17-10-6-5-9-15(17)21-18(22)13-16(19(23)24)20-12-11-14-7-3-2-4-8-14/h5-7,9-10,16,20H,2-4,8,11-13H2,1H3,(H,21,22)(H,23,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=79.6646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.427 g/mol
• logS: -3.2494
• SlogP: 2.9571
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588588
• Sterimol/B1: 2.13038
• Sterimol/B2: 5.08041
• Sterimol/B3: 5.34161
• Sterimol/B4: 6.93461
• Sterimol/L: 17.8376

Surface and Volume Properties

• Accessible surface: 655.617
• Positive charged surface: 476.482
• Negative charged surface: 179.135
• Volume: 342.875
• Hydrophobic surface: 512.999
• Hydrophilic surface: 142.618

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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