PUBCHEM-ZINC04763865

MMsINC code: MMs03168017

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(C)C)C(OC)=O
• InChI: InChI=1/C19H28N2O5/c1-5-9-15(17(22)21-16(13(2)3)18(23)25-4)20-19(24)26-12-14-10-7-6-8-11-14/h6-8,10-11,13,15-16H,5,9,12H2,1-4H3,(H,20,24)(H,21,22)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=71.0926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.442 g/mol
• logS: -3.96352
• SlogP: 2.6617
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826773
• Sterimol/B1: 2.18565
• Sterimol/B2: 4.10397
• Sterimol/B3: 5.0253
• Sterimol/B4: 9.10643
• Sterimol/L: 19.7227

Surface and Volume Properties

• Accessible surface: 676.872
• Positive charged surface: 467.645
• Negative charged surface: 209.226
• Volume: 360.375
• Hydrophobic surface: 507.802
• Hydrophilic surface: 169.07

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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