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PUBCHEM-ZINC04202932

MMsINC code: MMs03099195

Type: Ionized
Formula: C12H18NO+
SMILES:   OCC1CC[NH+](C1)Cc1ccccc1
InChI:   InChI=1/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.7951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.282 g/mol  logS: -1.45634  SlogP: 0.3501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094848  Sterimol/B1: 2.78218  Sterimol/B2: 3.29946  Sterimol/B3: 3.89056
  Sterimol/B4: 3.98949  Sterimol/L: 13.8444 
 
 Surface and Volume Properties
  Accessible surface: 421.891  Positive charged surface: 312.688  Negative charged surface: 109.203  Volume: 211
  Hydrophobic surface: 352.826  Hydrophilic surface: 69.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03099194
PUBCHEM-ZINC04202932