PUBCHEM-ZINC03040185

MMsINC code: MMs02984500

• Type: Neutral
• Formula: C₈H₁₀NO₃+
• SMILES: OC(=O)c1cc[n+](cc1)CCO
• InChI: InChI=1/C8H9NO3/c10-6-5-9-3-1-7(2-4-9)8(11)12/h1-4,10H,5-6H2/p+1

Potential Energy
Epot(MMFF94)=39.7697 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: 0.0602541
• Sterimol/B1: 2.45149
• Sterimol/B2: 2.72916
• Sterimol/B3: 2.76569
• Sterimol/B4: 4.83116
• Sterimol/L: 12.5668

Surface and Volume Properties

• Accessible surface: 355.992
• Positive charged surface: 256.065
• Negative charged surface: 99.927
• Volume: 156.25
• Hydrophobic surface: 173.401
• Hydrophilic surface: 182.591

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