NCID-ZINC01693283

MMsINC code: MMs02324817

• Type: Ionized
• Formula: C₇H₃ClNO₄-
• SMILES: Clc1cc(cc([N+](=O)[O-])c1)C(=O)[O-]
• InChI: InChI=1/C7H4ClNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=34.8085 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: 1.67358e-07
• Sterimol/B1: 2.09718
• Sterimol/B2: 2.09757
• Sterimol/B3: 3.13452
• Sterimol/B4: 6.55638
• Sterimol/L: 10.7412

Surface and Volume Properties

• Accessible surface: 340.797
• Positive charged surface: 78.8963
• Negative charged surface: 261.901
• Volume: 149.875
• Hydrophobic surface: 169.804
• Hydrophilic surface: 170.993

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