PUBCHEM-ZINC05132001

MMsINC code: MMs03206945

• Type: Ionized
• Formula: C₄H₇ClNO₃-
• 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)/p-1/t2-,3-/m1/s1

Potential Energy
Epot(MMFF94)=29.3008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 152.557 g/mol
• logS: -0.10093
• SlogP: -2.3367
• Reactive groups: 1

Topological Properties

• Globularity: 0.169634
• Sterimol/B1: 2.7815
• Sterimol/B2: 3.00883
• Sterimol/B3: 3.19761
• Sterimol/B4: 4.15171
• Sterimol/L: 10.1422

Surface and Volume Properties

• Accessible surface: 297.582
• Positive charged surface: 138.062
• Negative charged surface: 159.52
• Volume: 120.25
• Hydrophobic surface: 70.0578
• Hydrophilic surface: 227.5242

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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