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PUBCHEM-ZINC04666889

 MMsINC code: MMs03150350
Type: Neutral
Formula: C16H21NO7
SMILES:   O1C(OC)C2C(ON=C2c2c(OC)cc(OC)cc2OC)C1OC
InChI:   InChI=1/C16H21NO7/c1-18-8-6-9(19-2)11(10(7-8)20-3)13-12-14(24-17-13)16(22-5)23-15(12)21-4/h6-7,12,14-16H,1-5H3/t12-,14+,15+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.344 g/mol  logS: -2.31202  SlogP: 1.4067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04641  Sterimol/B1: 3.14589  Sterimol/B2: 3.81465  Sterimol/B3: 3.99898
  Sterimol/B4: 7.78355  Sterimol/L: 16.3885 
 
 Surface and Volume Properties
  Accessible surface: 558.836  Positive charged surface: 478.322  Negative charged surface: 80.5135  Volume: 308
  Hydrophobic surface: 488.71  Hydrophilic surface: 70.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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.