ACROSORGANICS-ZINC00157594

MMsINC code: MMs00005735

• Type: Neutral
• Formula: C₇H₉ClN+
• SMILES: Clc1ccc(cc1)C[NH3+]
• InChI: InChI=1/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1

Potential Energy
Epot(MMFF94)=16.2656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.609 g/mol
• logS: -1.7597
• SlogP: 1.3483
• Reactive groups: 0

Topological Properties

• Globularity: 0.0916732
• Sterimol/B1: 2.42985
• Sterimol/B2: 2.44081
• Sterimol/B3: 2.83143
• Sterimol/B4: 4.86058
• Sterimol/L: 11.0524

Surface and Volume Properties

• Accessible surface: 325.734
• Positive charged surface: 192.545
• Negative charged surface: 133.189
• Volume: 141.25
• Hydrophobic surface: 244.693
• Hydrophilic surface: 81.041

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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