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NCID-ZINC04683150

 MMsINC code: MMs02392806
Type: Neutral
Formula: C5H11NO4
SMILES:   O1C(CO)C(O)C(O)C1N
InChI:   InChI=1/C5H11NO4/c6-5-4(9)3(8)2(1-7)10-5/h2-5,7-9H,1,6H2/t2-,3+,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.146 g/mol  logS: 1.15351  SlogP: -2.6159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202365  Sterimol/B1: 2.53878  Sterimol/B2: 3.3416  Sterimol/B3: 3.60431
  Sterimol/B4: 4.11819  Sterimol/L: 9.43252 
 
 Surface and Volume Properties
  Accessible surface: 316.527  Positive charged surface: 253.469  Negative charged surface: 63.0571  Volume: 129.125
  Hydrophobic surface: 116.572  Hydrophilic surface: 199.955
 
 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: no related molecules available.