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NCID-ZINC01687005

 MMsINC code: MMs02319769
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(O)C(=O)CN)C(O)CO
InChI:   InChI=1/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/t4-,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=71.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.19691  SlogP: -3.4108  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112234  Sterimol/B1: 2.52622  Sterimol/B2: 2.87432  Sterimol/B3: 3.5777
  Sterimol/B4: 4.6403  Sterimol/L: 12.1722 
 
 Surface and Volume Properties
  Accessible surface: 359.541  Positive charged surface: 258.121  Negative charged surface: 101.42  Volume: 157.625
  Hydrophobic surface: 119.361  Hydrophilic surface: 240.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02319770
NCID-ZINC01687005