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NCID-ZINC05341402

 MMsINC code: MMs02453711
Type: Neutral
Formula: C28H44O5
SMILES:   O1CCCCC1OC1CC2=CCC3C4CCC(O)(CC(OCC)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H44O5/c1-4-31-24(29)18-28(30)15-12-23-21-9-8-19-17-20(33-25-7-5-6-16-32-25)10-13-26(19,2)22(21)11-14-27(23,28)3/h8,20-23,25,30H,4-7,9-18H2,1-3H3/t20-,21-,22+,23+,25+,26-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.655 g/mol  logS: -5.35673  SlogP: 5.5453  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1034  Sterimol/B1: 2.23873  Sterimol/B2: 4.15919  Sterimol/B3: 4.36624
  Sterimol/B4: 10.7299  Sterimol/L: 17.8144 
 
 Surface and Volume Properties
  Accessible surface: 737.934  Positive charged surface: 577.356  Negative charged surface: 160.577  Volume: 468.375
  Hydrophobic surface: 622.588  Hydrophilic surface: 115.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.