ACROSORGANICS-ZINC01594370

MMsINC code: MMs00009708

• Type: Neutral
• Formula: C₃H₆ClNO
• SMILES: ClCCC(=O)N
• InChI: InChI=1/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)

Potential Energy
Epot(MMFF94)=-5.94649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.54 g/mol
• logS: -0.5163
• SlogP: 0.1006
• Reactive groups: 1

Topological Properties

• Globularity: 0.0867598
• Sterimol/B1: 2.32388
• Sterimol/B2: 2.37499
• Sterimol/B3: 2.37532
• Sterimol/B4: 3.873
• Sterimol/L: 9.2656

Surface and Volume Properties

• Accessible surface: 263.358
• Positive charged surface: 145.678
• Negative charged surface: 117.68
• Volume: 93.125
• Hydrophobic surface: 80.4786
• Hydrophilic surface: 182.8794

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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