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NCID-ZINC05462064

 MMsINC code: MMs02464109
Type: Neutral
Formula: C18H27Cl2NO9
SMILES:   ClCCN(CCCl)C1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C18H27Cl2NO9/c1-10(22)26-9-14-16(27-11(2)23)17(28-12(3)24)15(18(30-14)29-13(4)25)21(7-5-19)8-6-20/h14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.318 g/mol  logS: -2.85332  SlogP: 0.8491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188287  Sterimol/B1: 4.4847  Sterimol/B2: 4.79122  Sterimol/B3: 7.05011
  Sterimol/B4: 7.05334  Sterimol/L: 14.8279 
 
 Surface and Volume Properties
  Accessible surface: 709.263  Positive charged surface: 387.345  Negative charged surface: 321.918  Volume: 403
  Hydrophobic surface: 445.611  Hydrophilic surface: 263.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.