BACHEM-ZINC01579836

MMsINC code: MMs00482377

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C19H28N2O5/c1-12(2)10-15(18(23)24)20-17(22)16(13(3)4)21-19(25)26-11-14-8-6-5-7-9-14/h5-9,12-13,15-16H,10-11H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=58.8271 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -4.06641
• SlogP: 2.8193
• Reactive groups: 0

Topological Properties

• Globularity: 0.0866076
• Sterimol/B1: 2.73017
• Sterimol/B2: 3.38909
• Sterimol/B3: 6.35822
• Sterimol/B4: 7.10855
• Sterimol/L: 18.733

Surface and Volume Properties

• Accessible surface: 667.837
• Positive charged surface: 423.888
• Negative charged surface: 243.949
• Volume: 360
• Hydrophobic surface: 442.479
• Hydrophilic surface: 225.358

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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