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PUBCHEM-ZINC03705379

 MMsINC code: MMs03051188
Type: Ionized
Formula: C11H18NO+
SMILES:   O(CC)c1ccc(cc1C([NH3+])C)C
InChI:   InChI=1/C11H17NO/c1-4-13-11-6-5-8(2)7-10(11)9(3)12/h5-7,9H,4,12H2,1-3H3/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -2.20413  SlogP: 1.79212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653015  Sterimol/B1: 2.50717  Sterimol/B2: 3.22728  Sterimol/B3: 3.74565
  Sterimol/B4: 6.35063  Sterimol/L: 12.1585 
 
 Surface and Volume Properties
  Accessible surface: 417.959  Positive charged surface: 312.882  Negative charged surface: 105.077  Volume: 204.75
  Hydrophobic surface: 329.019  Hydrophilic surface: 88.94
 
 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:


MMs03051187
PUBCHEM-ZINC03705379