NCID-ZINC01727683

MMsINC code: MMs02351208

• Type: Ionized
• Formula: C₄H₈Cl₃NO
• SMILES: ClC(Cl)(Cl)C([O-])C([NH3+])C
• InChI: InChI=1/C4H7Cl3NO/c1-2(8)3(9)4(5,6)7/h2-3H,8H2,1H3/q-1/p+1/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=5.50516 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.473 g/mol
• logS: -1.86146
• SlogP: 1.206
• Reactive groups: 0

Topological Properties

• Globularity: 0.255494
• Sterimol/B1: 2.52995
• Sterimol/B2: 3.46007
• Sterimol/B3: 3.77489
• Sterimol/B4: 4.46493
• Sterimol/L: 9.58497

Surface and Volume Properties

• Accessible surface: 328.051
• Positive charged surface: 123.442
• Negative charged surface: 204.61
• Volume: 147
• Hydrophobic surface: 77.0558
• Hydrophilic surface: 250.9952

Pharmacophoric Properties

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