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PUBCHEM-ZINC06036093

 MMsINC code: MMs03505853
Type: Neutral
Formula: C8H13NO4
SMILES:   O1CCC(NC(=O)CC(O)C)C1=O
InChI:   InChI=1/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=29.2892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.52848  SlogP: -0.811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819417  Sterimol/B1: 2.47447  Sterimol/B2: 3.28587  Sterimol/B3: 3.61439
  Sterimol/B4: 3.68726  Sterimol/L: 13.2042 
 
 Surface and Volume Properties
  Accessible surface: 390.627  Positive charged surface: 277.844  Negative charged surface: 112.783  Volume: 172.75
  Hydrophobic surface: 223.846  Hydrophilic surface: 166.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.