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CHEMBRIDGE-ZINC03830888

 MMsINC code: MMs00754722
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1O
InChI:   InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206328  Sterimol/B1: 2.99077  Sterimol/B2: 3.39634  Sterimol/B3: 3.62937
  Sterimol/B4: 4.223  Sterimol/L: 10.0217 
 
 Surface and Volume Properties
  Accessible surface: 338.537  Positive charged surface: 267.802  Negative charged surface: 70.7356  Volume: 156.25
  Hydrophobic surface: 124.74  Hydrophilic surface: 213.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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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Parent related molecule:


MMs00754721
CHEMBRIDGE-ZINC03830888