PUBCHEM-ZINC05132001

MMsINC code: MMs03206944

• Type: Neutral
• Formula: C₄H₈ClNO₃
• SMILES: ClCC(O)C(N)C(O)=O
• InChI: InChI=1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=38.9669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.565 g/mol
• logS: 0.15952
• SlogP: -1.002
• Reactive groups: 1

Topological Properties

• Globularity: 0.176153
• Sterimol/B1: 2.86968
• Sterimol/B2: 3.12962
• Sterimol/B3: 3.39896
• Sterimol/B4: 4.02721
• Sterimol/L: 9.89068

Surface and Volume Properties

• Accessible surface: 305.129
• Positive charged surface: 161.88
• Negative charged surface: 143.249
• Volume: 125.125
• Hydrophobic surface: 59.3219
• Hydrophilic surface: 245.8071

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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