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PUBCHEM-ZINC03039809

 MMsINC code: MMs02984448
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   ClCC(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)ccc1)Cc1occc1
InChI:   InChI=1/C22H27ClN2O4/c1-28-18-10-5-7-16(13-18)21(22(27)24-17-8-3-2-4-9-17)25(20(26)14-23)15-19-11-6-12-29-19/h5-7,10-13,17,21H,2-4,8-9,14-15H2,1H3,(H,24,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -5.40386  SlogP: 4.4077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.258902  Sterimol/B1: 2.49792  Sterimol/B2: 4.8872  Sterimol/B3: 5.3797
  Sterimol/B4: 10.3031  Sterimol/L: 15.2332 
 
 Surface and Volume Properties
  Accessible surface: 664.909  Positive charged surface: 437.353  Negative charged surface: 227.556  Volume: 394
  Hydrophobic surface: 538.449  Hydrophilic surface: 126.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.