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NCID-ZINC01728891

 MMsINC code: MMs02352124
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC(C(NC(=O)C)CO)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3/c1-7(15)13-10(6-14)11(16)8-2-4-9(12)5-3-8/h2-5,10-11,14,16H,6,12H2,1H3,(H,13,15)/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.85417  SlogP: -0.1053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14995  Sterimol/B1: 2.09095  Sterimol/B2: 3.27864  Sterimol/B3: 3.94665
  Sterimol/B4: 7.73036  Sterimol/L: 12.1294 
 
 Surface and Volume Properties
  Accessible surface: 437.888  Positive charged surface: 290.478  Negative charged surface: 147.41  Volume: 218
  Hydrophobic surface: 258.783  Hydrophilic surface: 179.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.