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NCID-ZINC04403196

 MMsINC code: MMs02384631
Type: Neutral
Formula: C6H13NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)N
InChI:   InChI=1/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/t2-,3+,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=71.4737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.1436  SlogP: -4.0924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101396  Sterimol/B1: 2.77482  Sterimol/B2: 3.162  Sterimol/B3: 3.75002
  Sterimol/B4: 3.83269  Sterimol/L: 12.1194 
 
 Surface and Volume Properties
  Accessible surface: 363.928  Positive charged surface: 245.756  Negative charged surface: 118.172  Volume: 162.125
  Hydrophobic surface: 86.4799  Hydrophilic surface: 277.4481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.