NCID-ZINC01640359

MMsINC code: MMs02282406

• Type: Neutral
• Formula: C₅H₉ClN₂O₃
• 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)

Potential Energy
Epot(MMFF94)=-11.6775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.591 g/mol
• logS: -0.36545
• SlogP: -0.391
• Reactive groups: 1

Topological Properties

• Globularity: 0.0256546
• Sterimol/B1: 2.37489
• Sterimol/B2: 2.37525
• Sterimol/B3: 2.9568
• Sterimol/B4: 3.78499
• Sterimol/L: 14.0802

Surface and Volume Properties

• Accessible surface: 369.751
• Positive charged surface: 218.464
• Negative charged surface: 151.287
• Volume: 150.25
• Hydrophobic surface: 116.59
• Hydrophilic surface: 253.161

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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