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CHEMDIV-ZINC03897838

 MMsINC code: MMs00918115
Type: Neutral
Formula: C12H16ClNO5
SMILES:   Clc1ccc(NC2OC(C(O)CO)C(O)C2O)cc1
InChI:   InChI=1/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2/t8-,9+,10+,11+,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.715 g/mol  logS: -1.27768  SlogP: -0.4482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134159  Sterimol/B1: 2.48816  Sterimol/B2: 4.84794  Sterimol/B3: 5.06443
  Sterimol/B4: 5.17012  Sterimol/L: 14.2334 
 
 Surface and Volume Properties
  Accessible surface: 501.673  Positive charged surface: 309.288  Negative charged surface: 192.384  Volume: 250.875
  Hydrophobic surface: 323.647  Hydrophilic surface: 178.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.