NCID-ZINC01640359

MMsINC code: MMs02282407

• Type: Ionized
• Formula: C₅H₈ClN₂O₃-
• SMILES: ClCCNC(=O)NCC(=O)[O-]
• InChI: InChI=1/C5H9ClN2O3/c6-1-2-7-5(11)8-3-4(9)10/h1-3H2,(H,9,10)(H2,7,8,11)/p-1

Potential Energy
Epot(MMFF94)=-10.1404 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 179.583 g/mol
• logS: -0.6259
• SlogP: -1.7257
• Reactive groups: 1

Topological Properties

• Globularity: 0.0312425
• Sterimol/B1: 2.37596
• Sterimol/B2: 2.39445
• Sterimol/B3: 3.15932
• Sterimol/B4: 4.12531
• Sterimol/L: 13.7665

Surface and Volume Properties

• Accessible surface: 362.457
• Positive charged surface: 187.742
• Negative charged surface: 174.715
• Volume: 147.75
• Hydrophobic surface: 124.017
• Hydrophilic surface: 238.44

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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