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NCID-ZINC05372851

 MMsINC code: MMs02456567
Type: Neutral
Formula: C6H13NO7
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NO
InChI:   InChI=1/C6H13NO7/c8-1-2(9)3(10)4(11)5(12)6(13)7-14/h2-5,8-12,14H,1H2,(H,7,13)/t2-,3+,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=97.3802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.17 g/mol  logS: 1.34021  SlogP: -4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903624  Sterimol/B1: 2.88891  Sterimol/B2: 2.903  Sterimol/B3: 3.71972
  Sterimol/B4: 4.20315  Sterimol/L: 13.0191 
 
 Surface and Volume Properties
  Accessible surface: 382.631  Positive charged surface: 245.694  Negative charged surface: 136.936  Volume: 170.375
  Hydrophobic surface: 86.4799  Hydrophilic surface: 296.1511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.