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PUBCHEM-ZINC05800091

 MMsINC code: MMs03391676
Type: Neutral
Formula: C16H17NO9
SMILES:   O1C(COC=O)C(OC=O)C(OC=O)C(Nc2ccccc2)C1OC=O
InChI:   InChI=1/C16H17NO9/c18-7-22-6-12-14(23-8-19)15(24-9-20)13(16(26-12)25-10-21)17-11-4-2-1-3-5-11/h1-5,7-10,12-17H,6H2/t12-,13+,14+,15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.31 g/mol  logS: -2.57135  SlogP: -0.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243264  Sterimol/B1: 3.57882  Sterimol/B2: 4.927  Sterimol/B3: 5.56804
  Sterimol/B4: 6.77873  Sterimol/L: 15.9109 
 
 Surface and Volume Properties
  Accessible surface: 580.006  Positive charged surface: 344.87  Negative charged surface: 235.136  Volume: 312.125
  Hydrophobic surface: 295.001  Hydrophilic surface: 285.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.