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CHEMDIV-ZINC02410767

 MMsINC code: MMs00875240
Type: Neutral
Formula: C22H22ClNO3
SMILES:   Clc1c2OCN(Cc2c2OC(=O)C=C(c2c1)CCC)Cc1ccc(cc1)C
InChI:   InChI=1/C22H22ClNO3/c1-3-4-16-9-20(25)27-21-17(16)10-19(23)22-18(21)12-24(13-26-22)11-15-7-5-14(2)6-8-15/h5-10H,3-4,11-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.875 g/mol  logS: -6.88412  SlogP: 5.63582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404413  Sterimol/B1: 3.53077  Sterimol/B2: 3.7356  Sterimol/B3: 4.02047
  Sterimol/B4: 7.3346  Sterimol/L: 19.728 
 
 Surface and Volume Properties
  Accessible surface: 643.973  Positive charged surface: 385.792  Negative charged surface: 258.181  Volume: 362
  Hydrophobic surface: 532.528  Hydrophilic surface: 111.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.