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PUBCHEM-ZINC03872002

 MMsINC code: MMs03080891
Type: Neutral
Formula: C12H19NO3
SMILES:   OC(C(=O)CC\C=C/C\C=C/C)CC(=O)N
InChI:   InChI=1/C12H19NO3/c1-2-3-4-5-6-7-8-10(14)11(15)9-12(13)16/h2-3,5-6,11,15H,4,7-9H2,1H3,(H2,13,16)/b3-2-,6-5-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -2.42529  SlogP: 1.0944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0446183  Sterimol/B1: 2.40638  Sterimol/B2: 2.83567  Sterimol/B3: 3.94862
  Sterimol/B4: 5.28255  Sterimol/L: 16.6421 
 
 Surface and Volume Properties
  Accessible surface: 490.738  Positive charged surface: 327.512  Negative charged surface: 163.226  Volume: 232.5
  Hydrophobic surface: 263.703  Hydrophilic surface: 227.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.