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PUBCHEM-ZINC05162009

 MMsINC code: MMs03217475
Type: Neutral
Formula: C9H11NO2
SMILES:   O1C(CCC1O)c1cccnc1
InChI:   InChI=1/C9H11NO2/c11-9-4-3-8(12-9)7-2-1-5-10-6-7/h1-2,5-6,8-9,11H,3-4H2/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -0.47351  SlogP: 1.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12681  Sterimol/B1: 2.55163  Sterimol/B2: 3.24564  Sterimol/B3: 3.38821
  Sterimol/B4: 3.87831  Sterimol/L: 11.0306 
 
 Surface and Volume Properties
  Accessible surface: 356.884  Positive charged surface: 256.919  Negative charged surface: 99.9647  Volume: 160.5
  Hydrophobic surface: 273.3  Hydrophilic surface: 83.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.