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PUBCHEM-ZINC05438547

 MMsINC code: MMs03269425
Type: Neutral
Formula: C21H25ClO3
SMILES:   ClC=1C2=CC(=O)C=CC2(C2C(C3CCC(O)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C21H25ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.881 g/mol  logS: -4.90422  SlogP: 4.0658  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163572  Sterimol/B1: 2.40104  Sterimol/B2: 3.16084  Sterimol/B3: 4.90817
  Sterimol/B4: 7.45116  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 532.333  Positive charged surface: 290.735  Negative charged surface: 241.598  Volume: 336.875
  Hydrophobic surface: 396.387  Hydrophilic surface: 135.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.