ACROSORGANICS-ZINC01678735

MMsINC code: MMs00010675

• Type: Neutral
• Formula: C₄H₉ClO
• SMILES: ClCC(O)(C)C
• InChI: InChI=1/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3

Potential Energy
Epot(MMFF94)=18.7273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 108.568 g/mol
• logS: -0.8077
• SlogP: 0.9961
• Reactive groups: 1

Topological Properties

• Globularity: 0.541955
• Sterimol/B1: 2.70266
• Sterimol/B2: 2.74546
• Sterimol/B3: 3.70367
• Sterimol/B4: 4.13595
• Sterimol/L: 8.36609

Surface and Volume Properties

• Accessible surface: 270.634
• Positive charged surface: 155.474
• Negative charged surface: 115.16
• Volume: 105.5
• Hydrophobic surface: 131.628
• Hydrophilic surface: 139.006

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