IBS-ZINC01742322

MMsINC code: MMs01772158

• Type: Ionized
• Formula: C₉H₁₆NO+
• SMILES: o1cccc1CCCCC[NH3+]
• InChI: InChI=1/C9H15NO/c10-7-3-1-2-5-9-6-4-8-11-9/h4,6,8H,1-3,5,7,10H2/p+1

Potential Energy
Epot(MMFF94)=1.57728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.233 g/mol
• logS: -1.44376
• SlogP: 1.23427
• Reactive groups: 0

Topological Properties

• Globularity: 0.061088
• Sterimol/B1: 2.26068
• Sterimol/B2: 3.24605
• Sterimol/B3: 3.63517
• Sterimol/B4: 3.77822
• Sterimol/L: 14.0404

Surface and Volume Properties

• Accessible surface: 401.517
• Positive charged surface: 302.399
• Negative charged surface: 99.1173
• Volume: 174.125
• Hydrophobic surface: 310.239
• Hydrophilic surface: 91.278

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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