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PUBCHEM-ZINC05599188

 MMsINC code: MMs03319179
Type: Neutral
Formula: C23H31ClO2
SMILES:   ClC=1C2=CC(=O)CCC2(C2C(C3CCC(C(=O)C)(CC)C3(CC2)C)C=1)C
InChI:   InChI=1/C23H31ClO2/c1-5-23(14(2)25)11-8-18-16-13-20(24)19-12-15(26)6-9-21(19,3)17(16)7-10-22(18,23)4/h12-13,16-18H,5-11H2,1-4H3/t16-,17+,18+,21-,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.952 g/mol  logS: -6.4119  SlogP: 5.9551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132145  Sterimol/B1: 2.53553  Sterimol/B2: 4.48087  Sterimol/B3: 5.41161
  Sterimol/B4: 5.5105  Sterimol/L: 15.4775 
 
 Surface and Volume Properties
  Accessible surface: 558.76  Positive charged surface: 310.372  Negative charged surface: 248.389  Volume: 368.75
  Hydrophobic surface: 430.707  Hydrophilic surface: 128.053
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.