ENAMINE-ZINC03887395

MMsINC code: MMs01528579

• Type: Ionized
• Formula: C₉H₁₁N₂O₄-
• SMILES: O=C1N(CC(=O)[O-])C(=O)NC12CCCC2
• InChI: InChI=1/C9H12N2O4/c12-6(13)5-11-7(14)9(10-8(11)15)3-1-2-4-9/h1-5H2,(H,10,15)(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=10.9647 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 211.197 g/mol
• logS: -1.2467
• SlogP: -1.3991
• Reactive groups: 0

Topological Properties

• Globularity: 0.164836
• Sterimol/B1: 2.97912
• Sterimol/B2: 3.53174
• Sterimol/B3: 3.86044
• Sterimol/B4: 3.88652
• Sterimol/L: 11.947

Surface and Volume Properties

• Accessible surface: 383.164
• Positive charged surface: 229.162
• Negative charged surface: 154.002
• Volume: 182.25
• Hydrophobic surface: 205.855
• Hydrophilic surface: 177.309

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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