ASINEX-ZINC01732841

MMsINC code: MMs00255954

• Type: Ionized
• Formula: C₈H₁₀NO₄-
• SMILES: O=C1N(CCCC(=O)[O-])C(=O)CC1
• InChI: InChI=1/C8H11NO4/c10-6-3-4-7(11)9(6)5-1-2-8(12)13/h1-5H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=-9.95372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.171 g/mol
• logS: -0.29709
• SlogP: -1.3345
• Reactive groups: 0

Topological Properties

• Globularity: 0.111831
• Sterimol/B1: 3.29161
• Sterimol/B2: 3.37989
• Sterimol/B3: 3.4761
• Sterimol/B4: 4.7937
• Sterimol/L: 12.2

Surface and Volume Properties

• Accessible surface: 371.469
• Positive charged surface: 212.008
• Negative charged surface: 159.461
• Volume: 164.375
• Hydrophobic surface: 191.561
• Hydrophilic surface: 179.908

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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