OAKWOOD-ZINC04294472

MMsINC code: MMs02552111

• Type: Ionized
• Formula: C₇H₁₀NO₃-
• SMILES: O=C(N1CCCCC1)C(=O)[O-]
• InChI: InChI=1/C7H11NO3/c9-6(7(10)11)8-4-2-1-3-5-8/h1-5H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=46.1128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.161 g/mol
• logS: -0.66756
• SlogP: -1.2512
• Reactive groups: 0

Topological Properties

• Globularity: 0.171462
• Sterimol/B1: 3.06798
• Sterimol/B2: 3.11627
• Sterimol/B3: 3.48223
• Sterimol/B4: 4.2738
• Sterimol/L: 9.97318

Surface and Volume Properties

• Accessible surface: 328.803
• Positive charged surface: 205.781
• Negative charged surface: 123.022
• Volume: 143.25
• Hydrophobic surface: 203.424
• Hydrophilic surface: 125.379

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