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NCID-ZINC04774309

 MMsINC code: MMs02403719
Type: Neutral
Formula: C21H30Cl2N2O5
SMILES:   ClCCN(CCCl)c1ccc(cc1)CCC(NC(=O)C)(C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C21H30Cl2N2O5/c1-4-29-19(27)21(24-16(3)26,20(28)30-5-2)11-10-17-6-8-18(9-7-17)25(14-12-22)15-13-23/h6-9H,4-5,10-15H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.386 g/mol  logS: -4.73034  SlogP: 2.90427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0918529  Sterimol/B1: 2.87818  Sterimol/B2: 3.36305  Sterimol/B3: 6.61493
  Sterimol/B4: 8.66126  Sterimol/L: 18.1529 
 
 Surface and Volume Properties
  Accessible surface: 776.093  Positive charged surface: 451.105  Negative charged surface: 324.987  Volume: 430.125
  Hydrophobic surface: 506.976  Hydrophilic surface: 269.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.