ALFAAESAR-ZINC01610714

MMsINC code: MMs00021506

• Type: Ionized
• Formula: C₇H₄NO₅-
• SMILES: Oc1cccc(C(=O)[O-])c1[N+](=O)[O-]
• InChI: InChI=1/C7H5NO5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=34.1683 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 182.111 g/mol
• logS: -2.04301
• SlogP: -0.3361
• Reactive groups: 0

Topological Properties

• Globularity: 0.0509064
• Sterimol/B1: 2.64072
• Sterimol/B2: 2.76044
• Sterimol/B3: 2.91882
• Sterimol/B4: 6.22156
• Sterimol/L: 9.25266

Surface and Volume Properties

• Accessible surface: 319.903
• Positive charged surface: 108.462
• Negative charged surface: 211.442
• Volume: 140.875
• Hydrophobic surface: 131.486
• Hydrophilic surface: 188.417

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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