PUBCHEM-ZINC03040184

MMsINC code: MMs02984498

• Type: Neutral
• Formula: C₈H₁₀NO₃+
• SMILES: OC(=O)c1ccc[n+](c1)CCO
• InChI: InChI=1/C8H9NO3/c10-5-4-9-3-1-2-7(6-9)8(11)12/h1-3,6,10H,4-5H2/p+1

Potential Energy
Epot(MMFF94)=37.5625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: 0.23678
• SlogP: -0.069
• Reactive groups: 0

Topological Properties

• Globularity: 0.0654627
• Sterimol/B1: 2.5341
• Sterimol/B2: 2.54275
• Sterimol/B3: 3.00369
• Sterimol/B4: 6.1756
• Sterimol/L: 11.8603

Surface and Volume Properties

• Accessible surface: 355.338
• Positive charged surface: 251.855
• Negative charged surface: 103.483
• Volume: 157.5
• Hydrophobic surface: 174.143
• Hydrophilic surface: 181.195

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 1
• 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