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NCID-ZINC05600730

 MMsINC code: MMs02479139
Type: Neutral
Formula: C6H9NO5
SMILES:   O1C2C(OCC(O)C2O)NC1=O
InChI:   InChI=1/C6H9NO5/c8-2-1-11-5-4(3(2)9)12-6(10)7-5/h2-5,8-9H,1H2,(H,7,10)/t2-,3+,4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: 0.2441  SlogP: -1.8271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110603  Sterimol/B1: 2.16837  Sterimol/B2: 2.84508  Sterimol/B3: 2.90716
  Sterimol/B4: 5.56278  Sterimol/L: 10.7134 
 
 Surface and Volume Properties
  Accessible surface: 324.838  Positive charged surface: 220.604  Negative charged surface: 104.234  Volume: 138.25
  Hydrophobic surface: 102.242  Hydrophilic surface: 222.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.