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IFLAB-ZINC03881213

 MMsINC code: MMs02006249
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(=O)C(N1CCCC1)CC(OCC)=O)CC
InChI:   InChI=1/C12H21NO4/c1-3-16-11(14)9-10(12(15)17-4-2)13-7-5-6-8-13/h10H,3-9H2,1-2H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.39349  SlogP: 0.9671  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137512  Sterimol/B1: 2.86408  Sterimol/B2: 3.24441  Sterimol/B3: 3.62973
  Sterimol/B4: 8.53976  Sterimol/L: 13.0364 
 
 Surface and Volume Properties
  Accessible surface: 505.581  Positive charged surface: 394.878  Negative charged surface: 110.704  Volume: 245.875
  Hydrophobic surface: 418.368  Hydrophilic surface: 87.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02006250
IFLAB-ZINC03881213