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IBS-ZINC05100580

 MMsINC code: MMs01922640
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1cccc(N2C(=O)C3C(ON(C3CC(C)C)c3ccccc3)C2=O)c1C
InChI:   InChI=1/C22H23ClN2O3/c1-13(2)12-18-19-20(28-25(18)15-8-5-4-6-9-15)22(27)24(21(19)26)17-11-7-10-16(23)14(17)3/h4-11,13,18-20H,12H2,1-3H3/t18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -6.116  SlogP: 4.37292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131774  Sterimol/B1: 2.11912  Sterimol/B2: 4.16937  Sterimol/B3: 6.03842
  Sterimol/B4: 6.4311  Sterimol/L: 17.0603 
 
 Surface and Volume Properties
  Accessible surface: 625.135  Positive charged surface: 329.756  Negative charged surface: 295.379  Volume: 371.25
  Hydrophobic surface: 514.925  Hydrophilic surface: 110.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.