ACROSORGANICS-ZINC00156878

MMsINC code: MMs00005505

• Type: Ionized
• Formula: C₇H₃ClNO₄-
• SMILES: Clc1ccc([N+](=O)[O-])cc1C(=O)[O-]
• InChI: InChI=1/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=41.7424 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: 0.0250753
• Sterimol/B1: 2.68788
• Sterimol/B2: 2.72174
• Sterimol/B3: 3.24659
• Sterimol/B4: 5.15703
• Sterimol/L: 10.4765

Surface and Volume Properties

• Accessible surface: 336.818
• Positive charged surface: 81.294
• Negative charged surface: 255.524
• Volume: 149.25
• Hydrophobic surface: 172.176
• Hydrophilic surface: 164.642

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