NCID-ZINC01564483

MMsINC code: MMs02226142

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C18H24N2O5/c1-12(2)15(17(22)23)19-16(21)14-9-6-10-20(14)18(24)25-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=66.1565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.399 g/mol
• logS: -2.95338
• SlogP: 2.2794
• Reactive groups: 0

Topological Properties

• Globularity: 0.052134
• Sterimol/B1: 3.43459
• Sterimol/B2: 3.75669
• Sterimol/B3: 3.92339
• Sterimol/B4: 7.48191
• Sterimol/L: 18.4838

Surface and Volume Properties

• Accessible surface: 626.141
• Positive charged surface: 424.161
• Negative charged surface: 201.979
• Volume: 333
• Hydrophobic surface: 459.798
• Hydrophilic surface: 166.343

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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