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PUBCHEM-ZINC03601680

 MMsINC code: MMs03019045
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)C(C)c1ccc(NCCCC)cc1
InChI:   InChI=1/C13H19NO2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13(15)16/h5-8,10,14H,3-4,9H2,1-2H3,(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.45818  SlogP: 3.0867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049568  Sterimol/B1: 2.72992  Sterimol/B2: 3.52741  Sterimol/B3: 3.71039
  Sterimol/B4: 4.76154  Sterimol/L: 16.0044 
 
 Surface and Volume Properties
  Accessible surface: 483.297  Positive charged surface: 335.088  Negative charged surface: 148.209  Volume: 233.25
  Hydrophobic surface: 335.333  Hydrophilic surface: 147.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03019046
PUBCHEM-ZINC03601680