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SIAL-ZINC04831236

 MMsINC code: MMs03926446
Type: Neutral
Formula: C6H13NO6
SMILES:   OC(C(O)C(O)\C=N/O)C(O)CO
InChI:   InChI=1/C6H13NO6/c8-2-4(10)6(12)5(11)3(9)1-7-13/h1,3-6,8-13H,2H2/b7-1-/t3-,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.57439  SlogP: -3.1177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106766  Sterimol/B1: 2.50493  Sterimol/B2: 2.80197  Sterimol/B3: 3.64524
  Sterimol/B4: 4.0629  Sterimol/L: 12.427 
 
 Surface and Volume Properties
  Accessible surface: 373.804  Positive charged surface: 256.492  Negative charged surface: 117.312  Volume: 167
  Hydrophobic surface: 98.8096  Hydrophilic surface: 274.9944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.