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PUBCHEM-ZINC04794574

 MMsINC code: MMs03172092
Type: Neutral
Formula: C12H22N2O4
SMILES:   O(C(=O)NCCCCC(N)C(O)=O)C1CCCC1
InChI:   InChI=1/C12H22N2O4/c13-10(11(15)16)7-3-4-8-14-12(17)18-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,14,17)(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=14.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -1.08836  SlogP: 1.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269285  Sterimol/B1: 2.76728  Sterimol/B2: 2.84258  Sterimol/B3: 3.25597
  Sterimol/B4: 4.37644  Sterimol/L: 18.1226 
 
 Surface and Volume Properties
  Accessible surface: 543.886  Positive charged surface: 410.612  Negative charged surface: 133.273  Volume: 255.125
  Hydrophobic surface: 340.109  Hydrophilic surface: 203.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.