OAKWOOD-ZINC02537693

MMsINC code: MMs02545426

• Type: Ionized
• Formula: C₉H₁₀NO₃-
• SMILES: o1nc(c2CCCCCc12)C(=O)[O-]
• InChI: InChI=1/C9H11NO3/c11-9(12)8-6-4-2-1-3-5-7(6)13-10-8/h1-5H2,(H,11,12)/p-1

Potential Energy
Epot(MMFF94)=33.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.183 g/mol
• logS: -2.01803
• SlogP: 0.30694
• Reactive groups: 0

Topological Properties

• Globularity: 0.120962
• Sterimol/B1: 3.02778
• Sterimol/B2: 3.19268
• Sterimol/B3: 3.2172
• Sterimol/B4: 4.88331
• Sterimol/L: 10.9366

Surface and Volume Properties

• Accessible surface: 346.298
• Positive charged surface: 209.657
• Negative charged surface: 136.641
• Volume: 164
• Hydrophobic surface: 232.783
• Hydrophilic surface: 113.515

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