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PUBCHEM-ZINC04678761

 MMsINC code: MMs03154022
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C)c1cc(OC)ccc1-c1n[nH]cc1C=O
InChI:   InChI=1/C12H12N2O3/c1-16-9-3-4-10(11(5-9)17-2)12-8(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=70.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -2.32297  SlogP: 1.9064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627858  Sterimol/B1: 2.87546  Sterimol/B2: 3.3771  Sterimol/B3: 3.41447
  Sterimol/B4: 7.06706  Sterimol/L: 13.4266 
 
 Surface and Volume Properties
  Accessible surface: 444.634  Positive charged surface: 315.321  Negative charged surface: 129.313  Volume: 217.875
  Hydrophobic surface: 288.462  Hydrophilic surface: 156.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.