PUBCHEM-ZINC03032856

MMsINC code: MMs02983369

• Type: Neutral
• Formula: C₈H₁₀NO₃+
• SMILES: OC(=O)c1[n+](cccc1)CCO
• InChI: InChI=1/C8H9NO3/c10-6-5-9-4-2-1-3-7(9)8(11)12/h1-4,10H,5-6H2/p+1

Potential Energy
Epot(MMFF94)=66.1776 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 168.172 g/mol
• logS: 0.08386
• SlogP: -0.069
• Reactive groups: 0

Topological Properties

• Globularity: 0.032702
• Sterimol/B1: 2.44771
• Sterimol/B2: 2.45386
• Sterimol/B3: 3.35419
• Sterimol/B4: 6.18191
• Sterimol/L: 10.6937

Surface and Volume Properties

• Accessible surface: 350.479
• Positive charged surface: 238.137
• Negative charged surface: 112.342
• Volume: 154.375
• Hydrophobic surface: 186.872
• Hydrophilic surface: 163.607

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