ENAMINE-ZINC01576991

MMsINC code: MMs01242783

• Type: Neutral
• Formula: C₃H₆ClNO
• SMILES: ClCC(=O)NC
• InChI: InChI=1/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)

Potential Energy
Epot(MMFF94)=10.2589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 107.54 g/mol
• logS: -0.52839
• SlogP: -0.0288
• Reactive groups: 1

Topological Properties

• Globularity: 0.0762669
• Sterimol/B1: 2.37505
• Sterimol/B2: 2.37507
• Sterimol/B3: 2.8323
• Sterimol/B4: 3.2044
• Sterimol/L: 9.28174

Surface and Volume Properties

• Accessible surface: 262.453
• Positive charged surface: 166.034
• Negative charged surface: 96.4194
• Volume: 95.875
• Hydrophobic surface: 135.111
• Hydrophilic surface: 127.342

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