ACROSORGANICS-ZINC03861685

MMsINC code: MMs00016063

• Type: Ionized
• Formula: C₇H₅ClNO₂-
• SMILES: Clc1ccc(cc1N)C(=O)[O-]
• InChI: InChI=1/C7H6ClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=38.264 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.575 g/mol
• logS: -2.0699
• SlogP: 0.2857
• Reactive groups: 0

Topological Properties

• Globularity: 1.89069e-08
• Sterimol/B1: 2.09708
• Sterimol/B2: 2.09777
• Sterimol/B3: 3.15781
• Sterimol/B4: 5.11853
• Sterimol/L: 10.3196

Surface and Volume Properties

• Accessible surface: 322.897
• Positive charged surface: 127.597
• Negative charged surface: 195.3
• Volume: 141
• Hydrophobic surface: 178.195
• Hydrophilic surface: 144.702

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 2
• 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