PUBCHEM-ZINC05734698

MMsINC code: MMs03364937

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅
• SMILES: OC(=O)C(NC(C(=O)C1N(CCC1)C(O)=O)C)CCc1ccccc1
• InChI: InChI=1/C18H24N2O5/c1-12(16(21)15-8-5-11-20(15)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=72.9431 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.399 g/mol
• logS: -2.32647
• SlogP: 1.76197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573232
• Sterimol/B1: 3.2898
• Sterimol/B2: 3.87813
• Sterimol/B3: 3.90426
• Sterimol/B4: 8.56351
• Sterimol/L: 16.8122

Surface and Volume Properties

• Accessible surface: 606.868
• Positive charged surface: 391.434
• Negative charged surface: 215.435
• Volume: 331.5
• Hydrophobic surface: 404.923
• Hydrophilic surface: 201.945

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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