ASINEX-ZINC04312752

MMsINC code: MMs00324648

• Type: Ionized
• Formula: C₆H₈NO₃-
• SMILES: O=C(N1CCCC1)C(=O)[O-]
• InChI: InChI=1/C6H9NO3/c8-5(6(9)10)7-3-1-2-4-7/h1-4H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=49.7698 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.134 g/mol
• logS: -0.46579
• SlogP: -1.6413
• Reactive groups: 0

Topological Properties

• Globularity: 0.114491
• Sterimol/B1: 2.30025
• Sterimol/B2: 2.57132
• Sterimol/B3: 3.13945
• Sterimol/B4: 4.58471
• Sterimol/L: 10.1671

Surface and Volume Properties

• Accessible surface: 306.46
• Positive charged surface: 192.641
• Negative charged surface: 113.819
• Volume: 128.625
• Hydrophobic surface: 178.774
• Hydrophilic surface: 127.686

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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