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PUBCHEM-ZINC05162006

 MMsINC code: MMs03217473
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)=23.0096 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: 0.145158  Sterimol/B1: 2.87315  Sterimol/B2: 3.38435  Sterimol/B3: 3.56457
  Sterimol/B4: 4.15598  Sterimol/L: 11.2027 
 
 Surface and Volume Properties
  Accessible surface: 357.018  Positive charged surface: 260.642  Negative charged surface: 96.3762  Volume: 162.5
  Hydrophobic surface: 277.305  Hydrophilic surface: 79.713
 
 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.