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NCID-ZINC05600632

 MMsINC code: MMs02479083
Type: Neutral
Formula: C7H13NO5
SMILES:   OC1C(O)C2N(CC(O)C2O)C1O
InChI:   InChI=1/C7H13NO5/c9-2-1-8-3(4(2)10)5(11)6(12)7(8)13/h2-7,9-13H,1H2/t2-,3+,4-,5+,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.183 g/mol  logS: 1.34586  SlogP: -3.5538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199045  Sterimol/B1: 2.54916  Sterimol/B2: 2.94397  Sterimol/B3: 3.59575
  Sterimol/B4: 5.72363  Sterimol/L: 9.66977 
 
 Surface and Volume Properties
  Accessible surface: 354.731  Positive charged surface: 270.379  Negative charged surface: 84.3529  Volume: 161.875
  Hydrophobic surface: 127.598  Hydrophilic surface: 227.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.