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ACROSORGANICS-ZINC00000626

 MMsINC code: MMs00002566
Type: Ionized
Formula: C12H22NO+
SMILES:   O=C1CCCCC1C[NH+]1CCCCC1
InChI:   InChI=1/C12H21NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h11H,1-10H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.31264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.314 g/mol  logS: -1.25554  SlogP: 0.8145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133513  Sterimol/B1: 3.26508  Sterimol/B2: 3.29452  Sterimol/B3: 3.47562
  Sterimol/B4: 3.97375  Sterimol/L: 12.5757 
 
 Surface and Volume Properties
  Accessible surface: 422.235  Positive charged surface: 355.207  Negative charged surface: 67.028  Volume: 218.125
  Hydrophobic surface: 386.098  Hydrophilic surface: 36.137
 
 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:


MMs00002565
ACROSORGANICS-ZINC00000626