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PUBCHEM-ZINC03777797

 MMsINC code: MMs03075761
Type: Neutral
Formula: C22H27ClO5
SMILES:   ClC=1C2=CC(OCC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1)C)=O
InChI:   InChI=1/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.906 g/mol  logS: -4.46639  SlogP: 4.0545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171705  Sterimol/B1: 2.17627  Sterimol/B2: 3.28653  Sterimol/B3: 5.62956
  Sterimol/B4: 7.43604  Sterimol/L: 16.0804 
 
 Surface and Volume Properties
  Accessible surface: 581.661  Positive charged surface: 316.65  Negative charged surface: 265.011  Volume: 367.5
  Hydrophobic surface: 435.681  Hydrophilic surface: 145.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.