ASINEX-ZINC01688945

MMsINC code: MMs00255756

• Type: Neutral
• Formula: C₆H₇NO₄
• SMILES: O=C1N(CC(O)=O)C(=O)CC1
• InChI: InChI=1/C6H7NO4/c8-4-1-2-5(9)7(4)3-6(10)11/h1-3H2,(H,10,11)

Potential Energy
Epot(MMFF94)=-9.21515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.125 g/mol
• logS: 0.04705
• SlogP: -0.78
• Reactive groups: 0

Topological Properties

• Globularity: 0.149147
• Sterimol/B1: 3.02791
• Sterimol/B2: 3.12232
• Sterimol/B3: 3.2262
• Sterimol/B4: 4.76828
• Sterimol/L: 9.77037

Surface and Volume Properties

• Accessible surface: 316.105
• Positive charged surface: 186.556
• Negative charged surface: 129.549
• Volume: 130
• Hydrophobic surface: 132.408
• Hydrophilic surface: 183.697

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