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CHEMBLOCK-ZINC04043578

 MMsINC code: MMs00541863
Type: Neutral
Formula: C16H23NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1cc(C)c(cc1)C
InChI:   InChI=1/C16H23NO6/c1-8-4-5-11(6-9(8)2)22-16-13(17-10(3)19)15(21)14(20)12(7-18)23-16/h4-6,12-16,18,20-21H,7H2,1-3H3,(H,17,19)/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)=105.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.361 g/mol  logS: -2.12762  SlogP: -0.37406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703555  Sterimol/B1: 2.46357  Sterimol/B2: 4.10816  Sterimol/B3: 4.8664
  Sterimol/B4: 8.20926  Sterimol/L: 14.2235 
 
 Surface and Volume Properties
  Accessible surface: 571.528  Positive charged surface: 385.003  Negative charged surface: 186.525  Volume: 304.375
  Hydrophobic surface: 401.221  Hydrophilic surface: 170.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.