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NCID-ZINC01610538

 MMsINC code: MMs02261381
Type: Neutral
Formula: C11H14N2O2
SMILES:   O1CCN=C1c1ccc(NCCO)cc1
InChI:   InChI=1/C11H14N2O2/c14-7-5-12-10-3-1-9(2-4-10)11-13-6-8-15-11/h1-4,12,14H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.245 g/mol  logS: -1.60414  SlogP: 0.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204719  Sterimol/B1: 2.58665  Sterimol/B2: 2.7432  Sterimol/B3: 2.78027
  Sterimol/B4: 4.87455  Sterimol/L: 14.9164 
 
 Surface and Volume Properties
  Accessible surface: 435.471  Positive charged surface: 332.383  Negative charged surface: 103.088  Volume: 204.875
  Hydrophobic surface: 335.671  Hydrophilic surface: 99.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.