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PUBCHEM-ZINC00393030

 MMsINC code: MMs02672414
Type: Neutral
Formula: C11H12N2O2
SMILES:   OCc1n[nH]c(CO)c1-c1ccccc1
InChI:   InChI=1/C11H12N2O2/c14-6-9-11(10(7-15)13-12-9)8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=40.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -2.09518  SlogP: 1.5941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167484  Sterimol/B1: 2.7223  Sterimol/B2: 3.21641  Sterimol/B3: 3.30784
  Sterimol/B4: 6.86511  Sterimol/L: 10.8751 
 
 Surface and Volume Properties
  Accessible surface: 406.101  Positive charged surface: 270.183  Negative charged surface: 135.918  Volume: 197.875
  Hydrophobic surface: 233.133  Hydrophilic surface: 172.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.