PUBCHEM-ZINC03589524

MMsINC code: MMs03017894

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NCCCC(NC(=O)C)C(O)=O
• InChI: InChI=1/C15H20N2O5/c1-11(18)17-13(14(19)20)8-5-9-16-15(21)22-10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H,16,21)(H,17,18)(H,19,20)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=20.4064 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 308.334 g/mol
• logS: -2.18714
• SlogP: 1.5487
• Reactive groups: 0

Topological Properties

• Globularity: 0.0399197
• Sterimol/B1: 2.15825
• Sterimol/B2: 3.30801
• Sterimol/B3: 3.93716
• Sterimol/B4: 7.50388
• Sterimol/L: 18.0358

Surface and Volume Properties

• Accessible surface: 593.814
• Positive charged surface: 376.229
• Negative charged surface: 217.585
• Volume: 293.875
• Hydrophobic surface: 393.596
• Hydrophilic surface: 200.218

Pharmacophoric Properties

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