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PUBCHEM-ZINC03622093

 MMsINC code: MMs03024534
Type: Ionized
Formula: C9H13IN+
SMILES:   Ic1cc(ccc1)CC([NH3+])C
InChI:   InChI=1/C9H12IN/c1-7(11)5-8-3-2-4-9(10)6-8/h2-4,6-7H,5,11H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.114 g/mol  logS: -2.40561  SlogP: 1.46407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13848  Sterimol/B1: 2.95477  Sterimol/B2: 3.57413  Sterimol/B3: 3.60168
  Sterimol/B4: 5.26173  Sterimol/L: 11.687 
 
 Surface and Volume Properties
  Accessible surface: 395.286  Positive charged surface: 216.232  Negative charged surface: 179.054  Volume: 192
  Hydrophobic surface: 320.868  Hydrophilic surface: 74.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03024533
PUBCHEM-ZINC03622093