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PUBCHEM-ZINC05438569

 MMsINC code: MMs03269431
Type: Neutral
Formula: C23H27ClO2
SMILES:   ClC=1C2=CC(=O)C3C(C3)C2(C2C(C3CC4CC4(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C23H27ClO2/c1-11(25)23-10-12(23)6-16-13-8-19(24)18-9-20(26)14-7-17(14)22(18,3)15(13)4-5-21(16,23)2/h8-9,12-17H,4-7,10H2,1-3H3/t12-,13+,14-,15-,16+,17+,21+,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.92 g/mol  logS: -5.89437  SlogP: 5.0308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140903  Sterimol/B1: 2.3284  Sterimol/B2: 3.61847  Sterimol/B3: 3.98879
  Sterimol/B4: 8.02167  Sterimol/L: 14.8414 
 
 Surface and Volume Properties
  Accessible surface: 560.394  Positive charged surface: 307.092  Negative charged surface: 253.302  Volume: 354.375
  Hydrophobic surface: 420.442  Hydrophilic surface: 139.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.