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IFLAB-ZINC03881207

 MMsINC code: MMs02006238
Type: Neutral
Formula: C13H24N2O4
SMILES:   O(C(=O)C(N1CCN(CC1)C)CC(OCC)=O)CC
InChI:   InChI=1/C13H24N2O4/c1-4-18-12(16)10-11(13(17)19-5-2)15-8-6-14(3)7-9-15/h11H,4-10H2,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=84.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.345 g/mol  logS: -0.88784  SlogP: 0.1187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114908  Sterimol/B1: 3.23055  Sterimol/B2: 3.92731  Sterimol/B3: 4.61802
  Sterimol/B4: 8.50091  Sterimol/L: 14.3819 
 
 Surface and Volume Properties
  Accessible surface: 548.408  Positive charged surface: 455.146  Negative charged surface: 93.2625  Volume: 273.125
  Hydrophobic surface: 451.047  Hydrophilic surface: 97.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02006239
IFLAB-ZINC03881207