NCID-ZINC01587672

MMsINC code: MMs02243399

• Type: Ionized
• Formula: C₇H₄NO₅-
• SMILES: Oc1cc([N+](=O)[O-])ccc1C(=O)[O-]
• InChI: InChI=1/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=18.3387 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: 4.47177e-08
• Sterimol/B1: 2.09742
• Sterimol/B2: 2.09743
• Sterimol/B3: 2.656
• Sterimol/B4: 5.11936
• Sterimol/L: 10.6582

Surface and Volume Properties

• Accessible surface: 321.461
• Positive charged surface: 107.771
• Negative charged surface: 213.69
• Volume: 137.125
• Hydrophobic surface: 123.283
• Hydrophilic surface: 198.178

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