PUBCHEM-ZINC05515775

MMsINC code: MMs03294795

• Type: Ionized
• Formula: C₈H₁₀NO₅-
• SMILES: O=C1CC(C)C([N+](=O)[O-])C1CC(=O)[O-]
• InChI: InChI=1/C8H11NO5/c1-4-2-6(10)5(3-7(11)12)8(4)9(13)14/h4-5,8H,2-3H2,1H3,(H,11,12)/p-1/t4-,5-,8-/m1/s1

Potential Energy
Epot(MMFF94)=18.4267 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 200.17 g/mol
• logS: -1.01159
• SlogP: -1.0032
• Reactive groups: 1

Topological Properties

• Globularity: 0.241066
• Sterimol/B1: 2.74935
• Sterimol/B2: 4.06609
• Sterimol/B3: 4.19616
• Sterimol/B4: 4.67093
• Sterimol/L: 10.8577

Surface and Volume Properties

• Accessible surface: 362.54
• Positive charged surface: 164.609
• Negative charged surface: 197.931
• Volume: 166.875
• Hydrophobic surface: 150.736
• Hydrophilic surface: 211.804

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1