OAKWOOD-ZINC02576108

MMsINC code: MMs02546708

• Type: Ionized
• Formula: C₇H₁₀NO₃-
• SMILES: O=C([O-])C1CCN(CC1)C=O
• InChI: InChI=1/C7H11NO3/c9-5-8-3-1-6(2-4-8)7(10)11/h5-6H,1-4H2,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=5.87986 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.161 g/mol
• logS: -0.11855
• SlogP: -1.3953
• Reactive groups: 0

Topological Properties

• Globularity: 0.169255
• Sterimol/B1: 2.38469
• Sterimol/B2: 2.6942
• Sterimol/B3: 3.152
• Sterimol/B4: 4.90643
• Sterimol/L: 10.3981

Surface and Volume Properties

• Accessible surface: 323.412
• Positive charged surface: 217.374
• Negative charged surface: 106.037
• Volume: 145.125
• Hydrophobic surface: 175.681
• Hydrophilic surface: 147.731

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