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PUBCHEM-ZINC06594501

 MMsINC code: MMs03812904
Type: Ionized
Formula: C11H16NO+
SMILES:   O=CC([NH2+]CC)Cc1ccccc1
InChI:   InChI=1/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.52222  SlogP: 0.37987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211555  Sterimol/B1: 2.07623  Sterimol/B2: 3.72915  Sterimol/B3: 3.79927
  Sterimol/B4: 6.95231  Sterimol/L: 10.7303 
 
 Surface and Volume Properties
  Accessible surface: 412.049  Positive charged surface: 276.554  Negative charged surface: 135.496  Volume: 197.625
  Hydrophobic surface: 325.397  Hydrophilic surface: 86.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03812903
PUBCHEM-ZINC06594501