IBS-ZINC04786341

MMsINC code: MMs01893695

• Type: Tautomer
• Formula: C₇H₉NO₃
• SMILES: OC=1NC(C)C(=O)C=1C(=O)C
• InChI: InChI=1/C7H9NO3/c1-3-6(10)5(4(2)9)7(11)8-3/h3,8,11H,1-2H3/t3-/m0/s1

Potential Energy
Epot(MMFF94)=32.2886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.153 g/mol
• logS: -0.74904
• SlogP: -0.0942
• Reactive groups: 1

Topological Properties

• Globularity: 0.0880003
• Sterimol/B1: 2.48236
• Sterimol/B2: 2.56299
• Sterimol/B3: 3.53487
• Sterimol/B4: 5.81528
• Sterimol/L: 10.2721

Surface and Volume Properties

• Accessible surface: 327.29
• Positive charged surface: 215.434
• Negative charged surface: 111.855
• Volume: 140.25
• Hydrophobic surface: 167.396
• Hydrophilic surface: 159.894

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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