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CHEMBLOCK-ZINC04042950

 MMsINC code: MMs00541854
Type: Neutral
Formula: C16H21NO8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1OC)C=O
InChI:   InChI=1/C16H21NO8/c1-8(20)17-13-15(22)14(21)12(7-19)25-16(13)24-10-4-3-9(6-18)5-11(10)23-2/h3-6,12-16,19,21-22H,7H2,1-2H3,(H,17,20)/t12-,13-,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.343 g/mol  logS: -1.23627  SlogP: -1.1698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100171  Sterimol/B1: 2.08473  Sterimol/B2: 2.59806  Sterimol/B3: 4.3833
  Sterimol/B4: 10.7076  Sterimol/L: 13.9284 
 
 Surface and Volume Properties
  Accessible surface: 588.51  Positive charged surface: 430.88  Negative charged surface: 157.63  Volume: 314.125
  Hydrophobic surface: 359.271  Hydrophilic surface: 229.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.