PUBCHEM-ZINC05131962

MMsINC code: MMs03206895

• 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)=34.3822 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: 0.329442
• Sterimol/B1: 3.02195
• Sterimol/B2: 3.28485
• Sterimol/B3: 3.31179
• Sterimol/B4: 3.5562
• Sterimol/L: 9.69442

Surface and Volume Properties

• Accessible surface: 296.912
• Positive charged surface: 129.715
• Negative charged surface: 167.196
• Volume: 120.5
• Hydrophobic surface: 68.9791
• Hydrophilic surface: 227.9329

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