NCID-ZINC01601513

MMsINC code: MMs02254419

• Type: Neutral
• Formula: C₈H₇NO₅
• SMILES: O(C(=O)c1ccc([n+]([O-])c1)C(O)=O)C
• InChI: InChI=1/C8H7NO5/c1-14-8(12)5-2-3-6(7(10)11)9(13)4-5/h2-4H,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=44.5397 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.146 g/mol
• logS: -0.96408
• SlogP: -0.1952
• Reactive groups: 0

Topological Properties

• Globularity: 0.00815908
• Sterimol/B1: 2.37442
• Sterimol/B2: 2.37557
• Sterimol/B3: 3.53753
• Sterimol/B4: 4.50138
• Sterimol/L: 12.6469

Surface and Volume Properties

• Accessible surface: 375.062
• Positive charged surface: 220.431
• Negative charged surface: 154.631
• Volume: 164.5
• Hydrophobic surface: 207.677
• Hydrophilic surface: 167.385

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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