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PUBCHEM-ZINC06066700

 MMsINC code: MMs03519591
Type: Neutral
Formula: C22H29ClO4
SMILES:   ClC12C(C3CC(C)C(O)(C(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C22H29ClO4/c1-12-9-17-16-6-5-14-10-15(25)7-8-19(14,3)21(16,23)18(26)11-20(17,4)22(12,27)13(2)24/h7-8,10,12,16-18,26-27H,5-6,9,11H2,1-4H3/t12-,16-,17-,18-,19-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.923 g/mol  logS: -3.83062  SlogP: 3.6125  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129803  Sterimol/B1: 2.66322  Sterimol/B2: 3.32699  Sterimol/B3: 4.7359
  Sterimol/B4: 5.90222  Sterimol/L: 15.421 
 
 Surface and Volume Properties
  Accessible surface: 543.041  Positive charged surface: 334.014  Negative charged surface: 209.027  Volume: 360.375
  Hydrophobic surface: 359.211  Hydrophilic surface: 183.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.