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NCID-ZINC04721258

 MMsINC code: MMs02397001
Type: Neutral
Formula: C9H16O7
SMILES:   O1C(CO)C(OC(=O)C)C(O)C(O)C1OC
InChI:   InChI=1/C9H16O7/c1-4(11)15-8-5(3-10)16-9(14-2)7(13)6(8)12/h5-10,12-13H,3H2,1-2H3/t5-,6+,7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.22 g/mol  logS: 0.2867  SlogP: -1.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171698  Sterimol/B1: 2.5527  Sterimol/B2: 4.30074  Sterimol/B3: 4.44359
  Sterimol/B4: 6.03763  Sterimol/L: 12.5302 
 
 Surface and Volume Properties
  Accessible surface: 432.271  Positive charged surface: 328.843  Negative charged surface: 103.427  Volume: 205.5
  Hydrophobic surface: 258.209  Hydrophilic surface: 174.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.