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PUBCHEM-ZINC06089377

 MMsINC code: MMs03535266
Type: Neutral
Formula: C23H33Cl2N3O6
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CC(OCC)=O)C(OCC)=O
InChI:   InChI=1/C23H33Cl2N3O6/c1-4-33-21(30)15-20(23(32)34-5-2)27-22(31)19(26-16(3)29)14-17-6-8-18(9-7-17)28(12-10-24)13-11-25/h6-9,19-20H,4-5,10-15H2,1-3H3,(H,26,29)(H,27,31)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.438 g/mol  logS: -4.58306  SlogP: 2.01887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136197  Sterimol/B1: 2.28829  Sterimol/B2: 5.15035  Sterimol/B3: 6.69139
  Sterimol/B4: 11.394  Sterimol/L: 19.6044 
 
 Surface and Volume Properties
  Accessible surface: 868.24  Positive charged surface: 529.676  Negative charged surface: 338.564  Volume: 479.25
  Hydrophobic surface: 554.39  Hydrophilic surface: 313.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.