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NCID-ZINC05502198

 MMsINC code: MMs02468950
Type: Neutral
Formula: C6H13NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1NO
InChI:   InChI=1/C6H13NO6/c8-1-2-3(9)4(10)5(11)6(7-12)13-2/h2-12H,1H2/t2-,3+,4+,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.171 g/mol  logS: 1.55266  SlogP: -3.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201506  Sterimol/B1: 2.99364  Sterimol/B2: 3.41392  Sterimol/B3: 3.97684
  Sterimol/B4: 5.50595  Sterimol/L: 9.26773 
 
 Surface and Volume Properties
  Accessible surface: 367.491  Positive charged surface: 277.765  Negative charged surface: 89.726  Volume: 161.125
  Hydrophobic surface: 115.488  Hydrophilic surface: 252.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.