PHARMEK-ZINC01897020

MMsINC code: MMs02624022

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=39.529 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: 0.0681549
• Sterimol/B1: 2.21796
• Sterimol/B2: 2.81688
• Sterimol/B3: 4.78955
• Sterimol/B4: 9.41983
• Sterimol/L: 17.8437

Surface and Volume Properties

• Accessible surface: 640.222
• Positive charged surface: 395.07
• Negative charged surface: 245.152
• Volume: 330.375
• Hydrophobic surface: 384.752
• Hydrophilic surface: 255.47

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