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PUBCHEM-ZINC02020643

 MMsINC code: MMs02855936
Type: Neutral
Formula: C10H19NO4
SMILES:   OC(=O)CC(CNCC(CC(O)=O)C)C
InChI:   InChI=1/C10H19NO4/c1-7(3-9(12)13)5-11-6-8(2)4-10(14)15/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=8.17869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.265 g/mol  logS: 0.07992  SlogP: 0.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670895  Sterimol/B1: 2.12132  Sterimol/B2: 2.38621  Sterimol/B3: 4.00007
  Sterimol/B4: 4.75048  Sterimol/L: 16.3565 
 
 Surface and Volume Properties
  Accessible surface: 453.255  Positive charged surface: 319.195  Negative charged surface: 134.06  Volume: 214.875
  Hydrophobic surface: 231.867  Hydrophilic surface: 221.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02855937
PUBCHEM-ZINC02020643