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NCID-ZINC05700774

 MMsINC code: MMs02486860
Type: Neutral
Formula: C9H20N2O4
SMILES:   O1C(C(O)CN)C(OC1(C)C)C(O)CN
InChI:   InChI=1/C9H20N2O4/c1-9(2)14-7(5(12)3-10)8(15-9)6(13)4-11/h5-8,12-13H,3-4,10-11H2,1-2H3/t5-,6-,7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.269 g/mol  logS: 0.28732  SlogP: -1.8543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286653  Sterimol/B1: 2.25209  Sterimol/B2: 2.36652  Sterimol/B3: 4.88501
  Sterimol/B4: 7.79338  Sterimol/L: 11.2259 
 
 Surface and Volume Properties
  Accessible surface: 433.593  Positive charged surface: 343.621  Negative charged surface: 89.9719  Volume: 209
  Hydrophobic surface: 202.334  Hydrophilic surface: 231.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02486861
NCID-ZINC05700774