PUBCHEM-ZINC06380011

MMsINC code: MMs03693495

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: OC(=O)CN(CC(=O)Nc1ccccc1CCCC)CC(O)=O
• InChI: InChI=1/C16H22N2O5/c1-2-3-6-12-7-4-5-8-13(12)17-14(19)9-18(10-15(20)21)11-16(22)23/h4-5,7-8H,2-3,6,9-11H2,1H3,(H,17,19)(H,20,21)(H,22,23)

Potential Energy
Epot(MMFF94)=116.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -3.18267
• SlogP: 1.43887
• Reactive groups: 0

Topological Properties

• Globularity: 0.112752
• Sterimol/B1: 2.4757
• Sterimol/B2: 4.28337
• Sterimol/B3: 4.38194
• Sterimol/B4: 9.37837
• Sterimol/L: 15.2527

Surface and Volume Properties

• Accessible surface: 577.426
• Positive charged surface: 377.198
• Negative charged surface: 200.228
• Volume: 304.375
• Hydrophobic surface: 355.896
• Hydrophilic surface: 221.53

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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