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PUBCHEM-ZINC04096032

 MMsINC code: MMs03089688
Type: Neutral
Formula: C12H17NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1
InChI:   InChI=1/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.27 g/mol  logS: -0.54339  SlogP: -1.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11099  Sterimol/B1: 3.10478  Sterimol/B2: 4.04422  Sterimol/B3: 4.90216
  Sterimol/B4: 5.26272  Sterimol/L: 13.353 
 
 Surface and Volume Properties
  Accessible surface: 473.277  Positive charged surface: 315.699  Negative charged surface: 157.578  Volume: 233.25
  Hydrophobic surface: 284.197  Hydrophilic surface: 189.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.