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NCID-ZINC04897061

 MMsINC code: MMs02414089
Type: Neutral
Formula: C21H29ClO2
SMILES:   ClCC12C3C(C4CCC(C(=O)C)C4(CC3)C)CCC1=CC(=O)CC2
InChI:   InChI=1/C21H29ClO2/c1-13(23)17-5-6-18-16-4-3-14-11-15(24)7-10-21(14,12-22)19(16)8-9-20(17,18)2/h11,16-19H,3-10,12H2,1-2H3/t16-,17+,18-,19-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.914 g/mol  logS: -5.51332  SlogP: 4.9424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138438  Sterimol/B1: 2.18825  Sterimol/B2: 3.52566  Sterimol/B3: 4.85745
  Sterimol/B4: 6.3859  Sterimol/L: 15.2031 
 
 Surface and Volume Properties
  Accessible surface: 535.798  Positive charged surface: 324.345  Negative charged surface: 211.453  Volume: 340.375
  Hydrophobic surface: 397.898  Hydrophilic surface: 137.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.