IBS-ZINC01742322

MMsINC code: MMs01772157

• Type: Neutral
• Formula: C₉H₁₅NO
• SMILES: o1cccc1CCCCCN
• InChI: InChI=1/C9H15NO/c10-7-3-1-2-5-9-6-4-8-11-9/h4,6,8H,1-3,5,7,10H2

Potential Energy
Epot(MMFF94)=6.77916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 153.225 g/mol
• logS: -1.46815
• SlogP: 1.95107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0656827
• Sterimol/B1: 2.26471
• Sterimol/B2: 3.00088
• Sterimol/B3: 3.45422
• Sterimol/B4: 3.9351
• Sterimol/L: 13.7915

Surface and Volume Properties

• Accessible surface: 392.756
• Positive charged surface: 279.268
• Negative charged surface: 113.488
• Volume: 171.25
• Hydrophobic surface: 314.339
• Hydrophilic surface: 78.417

Pharmacophoric Properties

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