NCID-ZINC01748983

MMsINC code: MMs02361597

• Type: Neutral
• Formula: C₃H₅Cl₂NO₂
• SMILES: ClN(Cl)CCC(O)=O
• InChI: InChI=1/C3H5Cl2NO2/c4-6(5)2-1-3(7)8/h1-2H2,(H,7,8)

Potential Energy
Epot(MMFF94)=-6.09234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.984 g/mol
• logS: -0.70208
• SlogP: 1.0707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0885731
• Sterimol/B1: 2.53697
• Sterimol/B2: 3.05965
• Sterimol/B3: 3.09624
• Sterimol/B4: 3.58308
• Sterimol/L: 10.3646

Surface and Volume Properties

• Accessible surface: 300.142
• Positive charged surface: 109.32
• Negative charged surface: 190.823
• Volume: 117.375
• Hydrophobic surface: 202.242
• Hydrophilic surface: 97.9

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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