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PUBCHEM-ZINC06476442

 MMsINC code: MMs03756117
Type: Neutral
Formula: C11H14N2O2
SMILES:   OC(O)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C11H14N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,11,13-15H,5,12H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -0.87682  SlogP: 0.34837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769058  Sterimol/B1: 2.55442  Sterimol/B2: 3.14267  Sterimol/B3: 3.15164
  Sterimol/B4: 6.37936  Sterimol/L: 12.6154 
 
 Surface and Volume Properties
  Accessible surface: 413.223  Positive charged surface: 265.903  Negative charged surface: 142.888  Volume: 201.875
  Hydrophobic surface: 232.763  Hydrophilic surface: 180.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03756118
PUBCHEM-ZINC06476442