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NCID-ZINC01868283

 MMsINC code: MMs02375544
Type: Neutral
Formula: C9H11NO2
SMILES:   O1CCOC1c1ccccc1N
InChI:   InChI=1/C9H11NO2/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-4,9H,5-6,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.39417  SlogP: 1.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596715  Sterimol/B1: 2.53854  Sterimol/B2: 2.8366  Sterimol/B3: 3.0652
  Sterimol/B4: 6.02714  Sterimol/L: 10.7748 
 
 Surface and Volume Properties
  Accessible surface: 354.743  Positive charged surface: 249.075  Negative charged surface: 105.667  Volume: 162.5
  Hydrophobic surface: 284.296  Hydrophilic surface: 70.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.