PUBCHEM-ZINC01846022

MMsINC code: MMs02823980

• Type: Neutral
• Formula: C₄H₇ClO₂
• SMILES: ClC(C(O)=O)(C)C
• InChI: InChI=1/C4H7ClO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

Potential Energy
Epot(MMFF94)=13.8723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.551 g/mol
• logS: -1.00608
• SlogP: 1.5083
• Reactive groups: 0

Topological Properties

• Globularity: 0.304369
• Sterimol/B1: 2.18459
• Sterimol/B2: 2.56944
• Sterimol/B3: 4.47961
• Sterimol/B4: 4.79952
• Sterimol/L: 8.15544

Surface and Volume Properties

• Accessible surface: 272.642
• Positive charged surface: 137.145
• Negative charged surface: 135.497
• Volume: 106.375
• Hydrophobic surface: 95.84
• Hydrophilic surface: 176.802

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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