MDPI-ZINC03847388

MMsINC code: MMs02180890

• Type: Neutral
• Formula: C₉H₁₁NO
• SMILES: Oc1cc2CCNCc2cc1
• InChI: InChI=1/C9H11NO/c11-9-2-1-8-6-10-4-3-7(8)5-9/h1-2,5,10-11H,3-4,6H2

Potential Energy
Epot(MMFF94)=30.1492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.193 g/mol
• logS: -0.9473
• SlogP: 1.30427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0781587
• Sterimol/B1: 2.58974
• Sterimol/B2: 3.00059
• Sterimol/B3: 3.16093
• Sterimol/B4: 4.76621
• Sterimol/L: 10.2288

Surface and Volume Properties

• Accessible surface: 333.104
• Positive charged surface: 239.922
• Negative charged surface: 93.1824
• Volume: 153.125
• Hydrophobic surface: 243.37
• Hydrophilic surface: 89.734

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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