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ACROSORGANICS-ZINC00000626

 MMsINC code: MMs00002565
Type: Neutral
Formula: C12H21NO
SMILES:   O=C1CCCCC1CN1CCCCC1
InChI:   InChI=1/C12H21NO/c14-12-7-3-2-6-11(12)10-13-8-4-1-5-9-13/h11H,1-10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -1.27993  SlogP: 2.2316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140719  Sterimol/B1: 3.09426  Sterimol/B2: 3.16468  Sterimol/B3: 3.80046
  Sterimol/B4: 3.9235  Sterimol/L: 12.5693 
 
 Surface and Volume Properties
  Accessible surface: 422.087  Positive charged surface: 341.511  Negative charged surface: 80.5754  Volume: 213.25
  Hydrophobic surface: 396.656  Hydrophilic surface: 25.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs00002566
ACROSORGANICS-ZINC00000626