ACROSORGANICS-ZINC00032336

MMsINC code: MMs00002846

• Type: Ionized
• Formula: C₇H₃ClNO₄-
• SMILES: Clc1cc([N+](=O)[O-])ccc1C(=O)[O-]
• InChI: InChI=1/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=38.6637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.557 g/mol
• logS: -3.13925
• SlogP: 0.6117
• Reactive groups: 0

Topological Properties

• Globularity: 0.0206281
• Sterimol/B1: 2.44219
• Sterimol/B2: 2.67577
• Sterimol/B3: 2.69179
• Sterimol/B4: 5.98143
• Sterimol/L: 10.585

Surface and Volume Properties

• Accessible surface: 339.056
• Positive charged surface: 81.6507
• Negative charged surface: 257.405
• Volume: 150.625
• Hydrophobic surface: 174.533
• Hydrophilic surface: 164.523

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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