NCID-ZINC05461452

MMsINC code: MMs02463947

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(CC)C)C(O)=O)C
• InChI: InChI=1/C17H24N2O5/c1-4-11(2)14(16(21)22)19-15(20)12(3)18-17(23)24-10-13-8-6-5-7-9-13/h5-9,11-12,14H,4,10H2,1-3H3,(H,18,23)(H,19,20)(H,21,22)/t11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=52.1423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.388 g/mol
• logS: -3.34942
• SlogP: 2.1832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0413692
• Sterimol/B1: 2.35585
• Sterimol/B2: 4.29599
• Sterimol/B3: 4.52935
• Sterimol/B4: 4.96132
• Sterimol/L: 20.02

Surface and Volume Properties

• Accessible surface: 624.56
• Positive charged surface: 394.526
• Negative charged surface: 230.034
• Volume: 326.375
• Hydrophobic surface: 405.944
• Hydrophilic surface: 218.616

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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