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NCID-ZINC04692608

 MMsINC code: MMs02394095
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(O)C)C(O)C(=O)N
InChI:   InChI=1/C6H13NO5/c1-2(8)3(9)4(10)5(11)6(7)12/h2-5,8-11H,1H3,(H2,7,12)/t2-,3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=55.7679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 0.61385  SlogP: -3.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146322  Sterimol/B1: 3.06196  Sterimol/B2: 3.20807  Sterimol/B3: 3.67739
  Sterimol/B4: 3.93134  Sterimol/L: 11.1404 
 
 Surface and Volume Properties
  Accessible surface: 346.66  Positive charged surface: 225.635  Negative charged surface: 121.025  Volume: 158.125
  Hydrophobic surface: 95.2025  Hydrophilic surface: 251.4575
 
 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.