ENAMINE-ZINC00166688

MMsINC code: MMs01226001

• Type: Ionized
• Formula: C₈H₉ClNO+
• SMILES: Clc1ccc(cc1)C(=O)C[NH3+]
• InChI: InChI=1/C8H8ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5,10H2/p+1

Potential Energy
Epot(MMFF94)=33.6549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.619 g/mol
• logS: -2.09105
• SlogP: 0.7646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0216629
• Sterimol/B1: 2.3872
• Sterimol/B2: 2.39491
• Sterimol/B3: 2.51925
• Sterimol/B4: 5.14068
• Sterimol/L: 12.3721

Surface and Volume Properties

• Accessible surface: 355.377
• Positive charged surface: 198.757
• Negative charged surface: 156.62
• Volume: 159
• Hydrophobic surface: 245.784
• Hydrophilic surface: 109.593

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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