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NCID-ZINC00643674

 MMsINC code: MMs02217798
Type: Neutral
Formula: C16H17NO8
SMILES:   o1nc(-c2c(OC)cc(OC)cc2OC)c(C(OC)=O)c1C(OC)=O
InChI:   InChI=1/C16H17NO8/c1-20-8-6-9(21-2)11(10(7-8)22-3)13-12(15(18)23-4)14(25-17-13)16(19)24-5/h6-7H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.311 g/mol  logS: -3.49393  SlogP: 1.9406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134299  Sterimol/B1: 3.65173  Sterimol/B2: 3.89335  Sterimol/B3: 5.504
  Sterimol/B4: 7.47074  Sterimol/L: 16.8033 
 
 Surface and Volume Properties
  Accessible surface: 586.694  Positive charged surface: 468.04  Negative charged surface: 118.654  Volume: 310.25
  Hydrophobic surface: 487.015  Hydrophilic surface: 99.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.