ASINEX-ZINC02510456

MMsINC code: MMs00274203

• Type: Ionized
• Formula: C₈H₁₄NO₂+
• SMILES: o1cccc1C[NH2+]CCCO
• InChI: InChI=1/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2/p+1

Potential Energy
Epot(MMFF94)=0.00231757 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.205 g/mol
• logS: -0.85179
• SlogP: -0.0082
• Reactive groups: 0

Topological Properties

• Globularity: 0.0454313
• Sterimol/B1: 2.39344
• Sterimol/B2: 2.99192
• Sterimol/B3: 3.54071
• Sterimol/B4: 3.70023
• Sterimol/L: 13.5758

Surface and Volume Properties

• Accessible surface: 383.896
• Positive charged surface: 267.694
• Negative charged surface: 116.202
• Volume: 166.625
• Hydrophobic surface: 294.431
• Hydrophilic surface: 89.465

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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