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PUBCHEM-ZINC01629374

 MMsINC code: MMs02816815
Type: Neutral
Formula: C9H13NO2
SMILES:   O(C(OC)c1cccnc1C)C
InChI:   InChI=1/C9H13NO2/c1-7-8(5-4-6-10-7)9(11-2)12-3/h4-6,9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.5797  SlogP: 1.77692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976404  Sterimol/B1: 2.10324  Sterimol/B2: 2.35736  Sterimol/B3: 3.79204
  Sterimol/B4: 6.22985  Sterimol/L: 10.8108 
 
 Surface and Volume Properties
  Accessible surface: 364.23  Positive charged surface: 283.291  Negative charged surface: 80.9389  Volume: 171.625
  Hydrophobic surface: 338.402  Hydrophilic surface: 25.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.