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PUBCHEM-ZINC01532392

 MMsINC code: MMs02813601
Type: Neutral
Formula: C8H15NO4
SMILES:   OC(=O)C(NC(=O)CCC)CCO
InChI:   InChI=1/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=15.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.48253  SlogP: -0.2617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688527  Sterimol/B1: 2.7251  Sterimol/B2: 3.16871  Sterimol/B3: 4.226
  Sterimol/B4: 5.39029  Sterimol/L: 12.4459 
 
 Surface and Volume Properties
  Accessible surface: 413.439  Positive charged surface: 293.943  Negative charged surface: 119.496  Volume: 183.5
  Hydrophobic surface: 213.393  Hydrophilic surface: 200.046
 
 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


MMs02813602
PUBCHEM-ZINC01532392