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PUBCHEM-ZINC02047606

 MMsINC code: MMs02865478
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC1C(O)C(NCC1CO)NC(=O)C
InChI:   InChI=1/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.96431  SlogP: -2.6179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988434  Sterimol/B1: 3.20612  Sterimol/B2: 3.20739  Sterimol/B3: 3.40259
  Sterimol/B4: 4.58408  Sterimol/L: 13.1568 
 
 Surface and Volume Properties
  Accessible surface: 398.82  Positive charged surface: 299.471  Negative charged surface: 99.3492  Volume: 186.75
  Hydrophobic surface: 208.364  Hydrophilic surface: 190.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.