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PUBCHEM-ZINC06437279

 MMsINC code: MMs03727751
Type: Neutral
Formula: C9H18N2O4
SMILES:   O1C2C(NC1N(C)C)C(O)C(O)C2CO
InChI:   InChI=1/C9H18N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-10,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: 1.39911  SlogP: -2.4675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185986  Sterimol/B1: 2.40144  Sterimol/B2: 3.74603  Sterimol/B3: 5.01209
  Sterimol/B4: 5.13757  Sterimol/L: 11.5562 
 
 Surface and Volume Properties
  Accessible surface: 419.626  Positive charged surface: 359.72  Negative charged surface: 59.9056  Volume: 203.5
  Hydrophobic surface: 255.959  Hydrophilic surface: 163.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.