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ENAMINE-ZINC04312109

 MMsINC code: MMs01538240
Type: Neutral
Formula: C22H22ClNO5
SMILES:   Clc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClNO5/c1-3-29-17-9-7-14(8-10-17)20(25)18-19(15-5-4-6-16(23)13-15)24(11-12-28-2)22(27)21(18)26/h4-10,13,18-19H,3,11-12H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.873 g/mol  logS: -5.01546  SlogP: 3.4321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129816  Sterimol/B1: 3.22849  Sterimol/B2: 3.50272  Sterimol/B3: 6.25479
  Sterimol/B4: 8.74479  Sterimol/L: 17.3878 
 
 Surface and Volume Properties
  Accessible surface: 657.074  Positive charged surface: 412.128  Negative charged surface: 244.946  Volume: 378.75
  Hydrophobic surface: 529.366  Hydrophilic surface: 127.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.