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ASINEX-ZINC06678511

 MMsINC code: MMs00442703
Type: Neutral
Formula: C9H13NO2
SMILES:   O(CCOC)c1ccccc1N
InChI:   InChI=1/C9H13NO2/c1-11-6-7-12-9-5-3-2-4-8(9)10/h2-5H,6-7,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -1.29878  SlogP: 1.294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367782  Sterimol/B1: 2.37225  Sterimol/B2: 3.41949  Sterimol/B3: 3.86606
  Sterimol/B4: 4.53462  Sterimol/L: 12.8281 
 
 Surface and Volume Properties
  Accessible surface: 394.693  Positive charged surface: 303.963  Negative charged surface: 90.7305  Volume: 172.75
  Hydrophobic surface: 327.742  Hydrophilic surface: 66.951
 
 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.