PHARMEK-ZINC01897021

MMsINC code: MMs02624024

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(C(O)C(=O)NCCC(O)=O)(C)C
• InChI: InChI=1/C17H24N2O6/c1-17(2,14(22)15(23)18-9-8-13(20)21)11-19-16(24)25-10-12-6-4-3-5-7-12/h3-7,14,22H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,20,21)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=39.8348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.387 g/mol
• logS: -2.06093
• SlogP: 1.1572
• Reactive groups: 0

Topological Properties

• Globularity: 0.0716946
• Sterimol/B1: 2.21028
• Sterimol/B2: 4.40521
• Sterimol/B3: 5.40157
• Sterimol/B4: 7.52929
• Sterimol/L: 17.2479

Surface and Volume Properties

• Accessible surface: 641.366
• Positive charged surface: 391.401
• Negative charged surface: 249.965
• Volume: 331.125
• Hydrophobic surface: 383.348
• Hydrophilic surface: 258.018

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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