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IFLAB-ZINC03881205

 MMsINC code: MMs02006235
Type: Ionized
Formula: C11H20NO4+
SMILES:   O(C(=O)C([NH+]1CCCCC1)CC(OC)=O)C
InChI:   InChI=1/C11H19NO4/c1-15-10(13)8-9(11(14)16-2)12-6-4-3-5-7-12/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=14.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -0.91645  SlogP: -0.8401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192779  Sterimol/B1: 1.98037  Sterimol/B2: 3.50737  Sterimol/B3: 3.90899
  Sterimol/B4: 9.82477  Sterimol/L: 11.0322 
 
 Surface and Volume Properties
  Accessible surface: 462.234  Positive charged surface: 393.576  Negative charged surface: 68.6578  Volume: 230.5
  Hydrophobic surface: 397.628  Hydrophilic surface: 64.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02006234
IFLAB-ZINC03881205