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CHEMDIV-ZINC03897837

 MMsINC code: MMs00918114
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)=102.065 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: 0.120755  Sterimol/B1: 2.6164  Sterimol/B2: 4.30105  Sterimol/B3: 4.38001
  Sterimol/B4: 5.33875  Sterimol/L: 14.3744 
 
 Surface and Volume Properties
  Accessible surface: 503.924  Positive charged surface: 306.791  Negative charged surface: 197.133  Volume: 249.125
  Hydrophobic surface: 318.123  Hydrophilic surface: 185.801
 
 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.