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PUBCHEM-ZINC00477592

 MMsINC code: MMs02688583
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc(ccc1)C(=O)NC(CCC)C
InChI:   InChI=1/C13H19NO2/c1-4-6-10(2)14-13(15)11-7-5-8-12(9-11)16-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.9528  SlogP: 2.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656731  Sterimol/B1: 2.32715  Sterimol/B2: 2.7723  Sterimol/B3: 3.91582
  Sterimol/B4: 6.60163  Sterimol/L: 15.3527 
 
 Surface and Volume Properties
  Accessible surface: 480.191  Positive charged surface: 334.239  Negative charged surface: 145.952  Volume: 235
  Hydrophobic surface: 392.761  Hydrophilic surface: 87.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.