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PUBCHEM-ZINC06073723

 MMsINC code: MMs03526449
Type: Neutral
Formula: C18H28ClNO10
SMILES:   ClCCOCCOC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(=O)C
InChI:   InChI=1/C18H28ClNO10/c1-10(21)20-15-17(29-13(4)24)16(28-12(3)23)14(9-27-11(2)22)30-18(15)26-8-7-25-6-5-19/h14-18H,5-9H2,1-4H3,(H,20,21)/t14-,15-,16+,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.872 g/mol  logS: -2.23983  SlogP: -0.0855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.242769  Sterimol/B1: 2.03906  Sterimol/B2: 3.45638  Sterimol/B3: 6.01526
  Sterimol/B4: 13.3398  Sterimol/L: 15.7897 
 
 Surface and Volume Properties
  Accessible surface: 771.92  Positive charged surface: 498.132  Negative charged surface: 273.788  Volume: 399.375
  Hydrophobic surface: 561.172  Hydrophilic surface: 210.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.