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ACROSORGANICS-ZINC03861295

 MMsINC code: MMs00015819
Type: Neutral
Formula: C10H14N+
SMILES:   [NH3+]C1CCCc2c1cccc2
InChI:   InChI=1/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.229 g/mol  logS: -1.92627  SlogP: 1.40137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106938  Sterimol/B1: 2.63041  Sterimol/B2: 3.11845  Sterimol/B3: 4.13167
  Sterimol/B4: 4.46022  Sterimol/L: 10.1726 
 
 Surface and Volume Properties
  Accessible surface: 345.694  Positive charged surface: 257.419  Negative charged surface: 88.2749  Volume: 165.25
  Hydrophobic surface: 284.033  Hydrophilic surface: 61.661
 
 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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Ions/Tautomers related molecules


MMs00015820
ACROSORGANICS-ZINC03861295