PUBCHEM-ZINC02021198

MMsINC code: MMs02856488

• Type: Ionized
• Formula: C₆H₁₀Cl₂NO₃-
• SMILES: ClCC[N+]([O-])(CC(=O)[O-])CCCl
• InChI: InChI=1/C6H11Cl2NO3/c7-1-3-9(12,4-2-8)5-6(10)11/h1-5H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=28.1243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 215.056 g/mol
• logS: -1.60857
• SlogP: -0.4715
• Reactive groups: 1

Topological Properties

• Globularity: 0.195441
• Sterimol/B1: 2.57374
• Sterimol/B2: 3.07246
• Sterimol/B3: 3.75981
• Sterimol/B4: 6.05891
• Sterimol/L: 11.1839

Surface and Volume Properties

• Accessible surface: 382.811
• Positive charged surface: 145.397
• Negative charged surface: 237.414
• Volume: 173.875
• Hydrophobic surface: 132.764
• Hydrophilic surface: 250.047

Pharmacophoric Properties

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