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NCID-ZINC05339122

 MMsINC code: MMs02452288
Type: Neutral
Formula: C29H44O3
SMILES:   O(C(=O)CCCC1CCCCC1)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H44O3/c1-28-17-15-22(32-27(31)10-6-9-20-7-4-3-5-8-20)19-21(28)11-12-23-24-13-14-26(30)29(24,2)18-16-25(23)28/h11,20,22-25H,3-10,12-19H2,1-2H3/t22-,23+,24-,25-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.668 g/mol  logS: -7.83526  SlogP: 7.1807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438384  Sterimol/B1: 3.73721  Sterimol/B2: 3.77931  Sterimol/B3: 4.87925
  Sterimol/B4: 5.74629  Sterimol/L: 22.2525 
 
 Surface and Volume Properties
  Accessible surface: 738.28  Positive charged surface: 555.619  Negative charged surface: 182.661  Volume: 464.625
  Hydrophobic surface: 637.316  Hydrophilic surface: 100.964
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.