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NCID-ZINC01724678

 MMsINC code: MMs02348637
Type: Neutral
Formula: C9H13NO2
SMILES:   OCC(N)(CO)c1ccccc1
InChI:   InChI=1/C9H13NO2/c10-9(6-11,7-12)8-4-2-1-3-5-8/h1-5,11-12H,6-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.208 g/mol  logS: -0.64472  SlogP: 0.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244585  Sterimol/B1: 3.35702  Sterimol/B2: 3.52146  Sterimol/B3: 3.86315
  Sterimol/B4: 4.23701  Sterimol/L: 10.6476 
 
 Surface and Volume Properties
  Accessible surface: 361.504  Positive charged surface: 253.5  Negative charged surface: 108.004  Volume: 167.625
  Hydrophobic surface: 232.582  Hydrophilic surface: 128.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.