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ACROSORGANICS-ZINC03161328

 MMsINC code: MMs00014999
Type: Neutral
Formula: C13H19NO
SMILES:   OC1CCCCC1NCc1ccccc1
InChI:   InChI=1/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -1.87876  SlogP: 2.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649351  Sterimol/B1: 2.63772  Sterimol/B2: 3.70952  Sterimol/B3: 3.92684
  Sterimol/B4: 4.40057  Sterimol/L: 14.2071 
 
 Surface and Volume Properties
  Accessible surface: 447.434  Positive charged surface: 309.712  Negative charged surface: 137.722  Volume: 220.75
  Hydrophobic surface: 388.986  Hydrophilic surface: 58.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00015000
ACROSORGANICS-ZINC03161328