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PUBCHEM-ZINC04536561

MMsINC code: MMs03131158

Type: Neutral
Formula: C14H16ClNO6
SMILES:   Clc1c2c([nH]cc2OC2OC(CO)C(O)C(O)C2O)ccc1
InChI:   InChI=1/C14H16ClNO6/c15-6-2-1-3-7-10(6)8(4-16-7)21-14-13(20)12(19)11(18)9(5-17)22-14/h1-4,9,11-14,16-20H,5H2/t9-,11+,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.736 g/mol  logS: -1.8215  SlogP: 2.22045e-16  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081989  Sterimol/B1: 3.04551  Sterimol/B2: 3.7079  Sterimol/B3: 4.67985
  Sterimol/B4: 5.55389  Sterimol/L: 14.2662 
 
 Surface and Volume Properties
  Accessible surface: 517.619  Positive charged surface: 326.686  Negative charged surface: 185.121  Volume: 277.375
  Hydrophobic surface: 320.824  Hydrophilic surface: 196.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.