PUBCHEM-ZINC05132002

MMsINC code: MMs03206946

• Type: Neutral
• Formula: C₅H₇NO₇
• SMILES: OC(C([N+](=O)[O-])CC(O)=O)C(O)=O
• InChI: InChI=1/C5H7NO7/c7-3(8)1-2(6(12)13)4(9)5(10)11/h2,4,9H,1H2,(H,7,8)(H,10,11)/t2-,4-/m1/s1

Potential Energy
Epot(MMFF94)=0.600997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.111 g/mol
• logS: -0.02231
• SlogP: -1.4481
• Reactive groups: 1

Topological Properties

• Globularity: 0.126668
• Sterimol/B1: 2.7611
• Sterimol/B2: 3.26445
• Sterimol/B3: 3.35686
• Sterimol/B4: 4.63627
• Sterimol/L: 10.7254

Surface and Volume Properties

• Accessible surface: 333.376
• Positive charged surface: 164.214
• Negative charged surface: 169.162
• Volume: 141.25
• Hydrophobic surface: 55.4533
• Hydrophilic surface: 277.9227

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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