CHEMDIV-ZINC00235786

MMsINC code: MMs00844900

• Type: Ionized
• Formula: C₇H₁₀NO₂+
• SMILES: o1cccc1C(=O)C([NH3+])C
• InChI: InChI=1/C7H9NO2/c1-5(8)7(9)6-3-2-4-10-6/h2-5H,8H2,1H3/p+1/t5-/m1/s1

Potential Energy
Epot(MMFF94)=18.3564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.162 g/mol
• logS: -1.43554
• SlogP: 0.0927
• Reactive groups: 0

Topological Properties

• Globularity: 0.101642
• Sterimol/B1: 2.2336
• Sterimol/B2: 2.43571
• Sterimol/B3: 3.53052
• Sterimol/B4: 4.891
• Sterimol/L: 10.6452

Surface and Volume Properties

• Accessible surface: 331.508
• Positive charged surface: 205.96
• Negative charged surface: 125.548
• Volume: 141.25
• Hydrophobic surface: 210.714
• Hydrophilic surface: 120.794

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1