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APOLLO-ZINC03887793

 MMsINC code: MMs00056576
Type: Neutral
Formula: C9H11NO2
SMILES:   O1CCOc2c1cc(cc2)CN
InChI:   InChI=1/C9H11NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4,6,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.2994  SlogP: 1.1829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600644  Sterimol/B1: 2.64708  Sterimol/B2: 2.92953  Sterimol/B3: 3.04075
  Sterimol/B4: 4.80476  Sterimol/L: 11.6757 
 
 Surface and Volume Properties
  Accessible surface: 356.716  Positive charged surface: 272.973  Negative charged surface: 83.7425  Volume: 161.25
  Hydrophobic surface: 263.234  Hydrophilic surface: 93.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00056577
APOLLO-ZINC03887793