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PUBCHEM-ZINC05700636

 MMsINC code: MMs03353098
Type: Ionized
Formula: C11H16NO2+
SMILES:   O1c2c(CC1C[NH2+]C)cccc2OC
InChI:   InChI=1/C11H15NO2/c1-12-7-9-6-8-4-3-5-10(13-2)11(8)14-9/h3-5,9,12H,6-7H2,1-2H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -1.41206  SlogP: 0.19187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465093  Sterimol/B1: 2.55758  Sterimol/B2: 3.49579  Sterimol/B3: 4.06683
  Sterimol/B4: 6.00557  Sterimol/L: 12.3178 
 
 Surface and Volume Properties
  Accessible surface: 426.46  Positive charged surface: 355.806  Negative charged surface: 70.6538  Volume: 201.875
  Hydrophobic surface: 356.344  Hydrophilic surface: 70.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03353097
PUBCHEM-ZINC05700636