CHEMBLOCK-ZINC00062211

MMsINC code: MMs00492440

• Type: Neutral
• Formula: C₉H₁₁NO₄
• SMILES: O=C1N(C(C(=O)C)C(=O)C)C(=O)CC1
• InChI: InChI=1/C9H11NO4/c1-5(11)9(6(2)12)10-7(13)3-4-8(10)14/h9H,3-4H2,1-2H3

Potential Energy
Epot(MMFF94)=22.0613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 197.19 g/mol
• logS: -0.63453
• SlogP: -0.318
• Reactive groups: 0

Topological Properties

• Globularity: 0.185268
• Sterimol/B1: 2.35093
• Sterimol/B2: 3.82436
• Sterimol/B3: 4.13694
• Sterimol/B4: 5.82989
• Sterimol/L: 9.90967

Surface and Volume Properties

• Accessible surface: 373.245
• Positive charged surface: 210.39
• Negative charged surface: 162.855
• Volume: 176.5
• Hydrophobic surface: 250.935
• Hydrophilic surface: 122.31

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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