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NCID-ZINC05124982

 MMsINC code: MMs02444100
Type: Neutral
Formula: C9H18N2O6
SMILES:   O1C(CNC(=O)NC)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C9H18N2O6/c1-10-9(15)11-3-4-5(12)6(13)7(14)8(16-2)17-4/h4-8,12-14H,3H2,1-2H3,(H2,10,11,15)/t4-,5-,6+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.251 g/mol  logS: 0.68844  SlogP: -2.6306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658718  Sterimol/B1: 3.09553  Sterimol/B2: 3.26556  Sterimol/B3: 4.93177
  Sterimol/B4: 5.85151  Sterimol/L: 13.8868 
 
 Surface and Volume Properties
  Accessible surface: 473.269  Positive charged surface: 395.897  Negative charged surface: 77.3722  Volume: 220.875
  Hydrophobic surface: 267.953  Hydrophilic surface: 205.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.