PUBCHEM-ZINC02013671

MMsINC code: MMs02850696

• Type: Ionized
• Formula: C₁₀H₁₇Cl₂N₂O₄-
• SMILES: ClCCN(CC[NH+](CC(=O)[O-])CCCl)CC(=O)[O-]
• InChI: InChI=1/C10H18Cl2N2O4/c11-1-3-13(7-9(15)16)5-6-14(4-2-12)8-10(17)18/h1-8H2,(H,15,16)(H,17,18)/p-1

Potential Energy
Epot(MMFF94)=73.3773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.162 g/mol
• logS: -1.40507
• SlogP: -3.8493
• Reactive groups: 1

Topological Properties

• Globularity: 0.186801
• Sterimol/B1: 3.64883
• Sterimol/B2: 5.1467
• Sterimol/B3: 5.41613
• Sterimol/B4: 5.73891
• Sterimol/L: 12.7078

Surface and Volume Properties

• Accessible surface: 515.685
• Positive charged surface: 247.013
• Negative charged surface: 268.672
• Volume: 259.5
• Hydrophobic surface: 196.983
• Hydrophilic surface: 318.702

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 4
• 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: 0