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PUBCHEM-ZINC02018646

 MMsINC code: MMs02854259
Type: Ionized
Formula: C11H16NO+
SMILES:   O(C)c1ccc(cc1)C1CCC1[NH3+]
InChI:   InChI=1/C11H15NO/c1-13-9-4-2-8(3-5-9)10-6-7-11(10)12/h2-5,10-11H,6-7,12H2,1H3/p+1/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.5642  SlogP: 1.1831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102631  Sterimol/B1: 2.94627  Sterimol/B2: 3.17309  Sterimol/B3: 4.09853
  Sterimol/B4: 4.28734  Sterimol/L: 13.2175 
 
 Surface and Volume Properties
  Accessible surface: 410.925  Positive charged surface: 224.224  Negative charged surface: 68.7889  Volume: 196.125
  Hydrophobic surface: 333.578  Hydrophilic surface: 77.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02854258
PUBCHEM-ZINC02018646