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PUBCHEM-ZINC03870754

 MMsINC code: MMs03079855
Type: Neutral
Formula: C11H16N2O3
SMILES:   OC1C(NC(CO)C1O)c1ccc(N)cc1
InChI:   InChI=1/C11H16N2O3/c12-7-3-1-6(2-4-7)9-11(16)10(15)8(5-14)13-9/h1-4,8-11,13-16H,5,12H2/t8-,9-,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.26 g/mol  logS: -0.38748  SlogP: -0.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871099  Sterimol/B1: 2.097  Sterimol/B2: 3.53981  Sterimol/B3: 4.13628
  Sterimol/B4: 5.44664  Sterimol/L: 12.8422 
 
 Surface and Volume Properties
  Accessible surface: 431.297  Positive charged surface: 311.116  Negative charged surface: 120.181  Volume: 212.875
  Hydrophobic surface: 225.711  Hydrophilic surface: 205.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03079856
PUBCHEM-ZINC03870754