NCID-ZINC01640323

MMsINC code: MMs02282372

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC)C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-3-4-10-14(16(21)22)19-15(20)12(2)18-17(23)24-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)/t12-,14-/m1/s1

Potential Energy
Epot(MMFF94)=36.5007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.66287
• SlogP: 2.3273
• Reactive groups: 0

Topological Properties

• Globularity: 0.0614779
• Sterimol/B1: 1.969
• Sterimol/B2: 3.96345
• Sterimol/B3: 4.00898
• Sterimol/B4: 8.47387
• Sterimol/L: 18.8606

Surface and Volume Properties

• Accessible surface: 650.349
• Positive charged surface: 420.142
• Negative charged surface: 230.207
• Volume: 329
• Hydrophobic surface: 433.401
• Hydrophilic surface: 216.948

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