NCID-ZINC01628244

MMsINC code: MMs02274091

• Type: Ionized
• Formula: C₇H₉ClNO+
• SMILES: Clc1cc(C[NH3+])c(O)cc1
• InChI: InChI=1/C7H8ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H,4,9H2/p+1

Potential Energy
Epot(MMFF94)=5.1716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.608 g/mol
• logS: -1.39775
• SlogP: 1.0539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527548
• Sterimol/B1: 2.59164
• Sterimol/B2: 2.96486
• Sterimol/B3: 3.64192
• Sterimol/B4: 4.57279
• Sterimol/L: 10.3318

Surface and Volume Properties

• Accessible surface: 333.094
• Positive charged surface: 199.08
• Negative charged surface: 134.014
• Volume: 145.625
• Hydrophobic surface: 228.323
• Hydrophilic surface: 104.771

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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