PUBCHEM-ZINC01998339

MMsINC code: MMs02840743

• Type: Ionized
• Formula: C₉H₁₆Cl₂NO₄+
• SMILES: ClCC(OCC[NH+](CCOC(=O)CCl)C)=O
• InChI: InChI=1/C9H15Cl2NO4/c1-12(2-4-15-8(13)6-10)3-5-16-9(14)7-11/h2-7H2,1H3/p+1

Potential Energy
Epot(MMFF94)=37.9868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 273.136 g/mol
• logS: -1.81094
• SlogP: -0.9349
• Reactive groups: 1

Topological Properties

• Globularity: 0.216365
• Sterimol/B1: 2.30462
• Sterimol/B2: 4.70942
• Sterimol/B3: 5.10229
• Sterimol/B4: 5.18959
• Sterimol/L: 11.2283

Surface and Volume Properties

• Accessible surface: 464.722
• Positive charged surface: 285.357
• Negative charged surface: 179.364
• Volume: 238.25
• Hydrophobic surface: 233.102
• Hydrophilic surface: 231.62

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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