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NCID-ZINC04887013

 MMsINC code: MMs02412414
Type: Neutral
Formula: C6H16N2O4
SMILES:   OC(C(N)CN)C(O)C(O)CO
InChI:   InChI=1/C6H16N2O4/c7-1-3(8)5(11)6(12)4(10)2-9/h3-6,9-12H,1-2,7-8H2/t3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.204 g/mol  logS: 1.8369  SlogP: -3.6526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122334  Sterimol/B1: 2.90931  Sterimol/B2: 3.25658  Sterimol/B3: 3.66639
  Sterimol/B4: 3.8008  Sterimol/L: 12.8849 
 
 Surface and Volume Properties
  Accessible surface: 376.815  Positive charged surface: 289.399  Negative charged surface: 87.4157  Volume: 167.25
  Hydrophobic surface: 111.652  Hydrophilic surface: 265.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02412415
NCID-ZINC04887013