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NCID-ZINC05120772

 MMsINC code: MMs02442991
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(CN)C(O)C(O)C1CO
InChI:   InChI=1/C6H13NO4/c7-1-3-5(9)6(10)4(2-8)11-3/h3-6,8-10H,1-2,7H2/t3-,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.03424  SlogP: -2.5734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156261  Sterimol/B1: 2.52726  Sterimol/B2: 3.49532  Sterimol/B3: 3.77967
  Sterimol/B4: 4.4006  Sterimol/L: 9.79125 
 
 Surface and Volume Properties
  Accessible surface: 346.26  Positive charged surface: 284.507  Negative charged surface: 61.7537  Volume: 148.5
  Hydrophobic surface: 147.075  Hydrophilic surface: 199.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02442992
NCID-ZINC05120772