PUBCHEM-ZINC05131925

MMsINC code: MMs03206856

• Type: Ionized
• Formula: C₉H₁₃Cl₃N₃O₄-
• SMILES: ClCC(NC(=O)C(N)CCl)C(=O)NC(C(=O)[O-])CCl
• InChI: InChI=1/C9H14Cl3N3O4/c10-1-4(13)7(16)14-5(2-11)8(17)15-6(3-12)9(18)19/h4-6H,1-3,13H2,(H,14,16)(H,15,17)(H,18,19)/p-1/t4-,5+,6+/m1/s1

Potential Energy
Epot(MMFF94)=52.2687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.579 g/mol
• logS: -2.17917
• SlogP: -2.2504
• Reactive groups: 1

Topological Properties

• Globularity: 0.0613027
• Sterimol/B1: 2.83126
• Sterimol/B2: 3.62779
• Sterimol/B3: 4.978
• Sterimol/B4: 5.51577
• Sterimol/L: 16.0465

Surface and Volume Properties

• Accessible surface: 526.366
• Positive charged surface: 223.216
• Negative charged surface: 303.15
• Volume: 260.5
• Hydrophobic surface: 151.55
• Hydrophilic surface: 374.816

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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