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PUBCHEM-ZINC05162004

 MMsINC code: MMs03217471
Type: Neutral
Formula: C9H13NO2
SMILES:   OC(CCCO)c1cccnc1
InChI:   InChI=1/C9H13NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9,11-12H,2,4,6H2/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.09876  SlogP: 0.983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917996  Sterimol/B1: 2.38675  Sterimol/B2: 2.85829  Sterimol/B3: 3.28883
  Sterimol/B4: 4.71887  Sterimol/L: 13.1491 
 
 Surface and Volume Properties
  Accessible surface: 378.399  Positive charged surface: 279.772  Negative charged surface: 98.6265  Volume: 170.625
  Hydrophobic surface: 272.474  Hydrophilic surface: 105.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.