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PUBCHEM-ZINC02739625

 MMsINC code: MMs02914274
Type: Neutral
Formula: C12H19NO3
SMILES:   o1cccc1C(=O)NCCCOCCCC
InChI:   InChI=1/C12H19NO3/c1-2-3-8-15-9-5-7-13-12(14)11-6-4-10-16-11/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=12.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -2.67119  SlogP: 2.2162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134771  Sterimol/B1: 2.37533  Sterimol/B2: 2.37592  Sterimol/B3: 3.34304
  Sterimol/B4: 4.59234  Sterimol/L: 19.3103 
 
 Surface and Volume Properties
  Accessible surface: 511.005  Positive charged surface: 362.253  Negative charged surface: 148.752  Volume: 233.875
  Hydrophobic surface: 423.341  Hydrophilic surface: 87.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.