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ENAMINE-ZINC04564282

 MMsINC code: MMs01547980
Type: Neutral
Formula: C12H12N2O3
SMILES:   O(C(=O)c1n(ccc1)C)CC(=O)c1[nH]ccc1
InChI:   InChI=1/C12H12N2O3/c1-14-7-3-5-10(14)12(16)17-8-11(15)9-4-2-6-13-9/h2-7,13H,8H2,1H3

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Potential Energy
Epot(MMFF94)=35.0677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.239 g/mol  logS: -0.95215  SlogP: 1.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784446  Sterimol/B1: 2.29383  Sterimol/B2: 2.37923  Sterimol/B3: 2.51326
  Sterimol/B4: 5.88575  Sterimol/L: 15.5329 
 
 Surface and Volume Properties
  Accessible surface: 456.866  Positive charged surface: 263.203  Negative charged surface: 193.663  Volume: 219.125
  Hydrophobic surface: 309.144  Hydrophilic surface: 147.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.