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NCID-ZINC05731932

 MMsINC code: MMs02491212
Type: Neutral
Formula: C32H52O2
SMILES:   O(C(=O)C)C1CCC2(C(CCC3(C2CCC2C4=CC(CCC4(CCC23C)C)(C)C)C)C1(C
)C)C
InChI:   InChI=1/C32H52O2/c1-21(33)34-26-13-14-30(7)24(28(26,4)5)12-15-32(9)25(30)11-10-22-23-20-27(2,3)16-17-29(23,6)18-19-31(22,32)8/h20,22,24-26H,10-19H2,1-9H3/t22-,24-,25+,26+,29-,30-,31+,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=257.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.766 g/mol  logS: -11.4583  SlogP: 8.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192413  Sterimol/B1: 3.24077  Sterimol/B2: 4.18373  Sterimol/B3: 5.63083
  Sterimol/B4: 6.47773  Sterimol/L: 16.731 
 
 Surface and Volume Properties
  Accessible surface: 678.407  Positive charged surface: 471.036  Negative charged surface: 207.372  Volume: 501
  Hydrophobic surface: 528.972  Hydrophilic surface: 149.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.