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NCID-ZINC04744191

 MMsINC code: MMs02399837
Type: Neutral
Formula: C28H38O4
SMILES:   O(C(=O)C)C1CC2CCC3C4Cc5c(C4(CCC3C2(CC1)C)C)c(OC(=O)C)cc(c5)C
InChI:   InChI=1/C28H38O4/c1-16-12-19-14-24-22-7-6-20-15-21(31-17(2)29)8-10-27(20,4)23(22)9-11-28(24,5)26(19)25(13-16)32-18(3)30/h12-13,20-24H,6-11,14-15H2,1-5H3/t20-,21-,22+,23-,24-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.608 g/mol  logS: -8.81336  SlogP: 5.90839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504667  Sterimol/B1: 3.08852  Sterimol/B2: 3.14782  Sterimol/B3: 3.91597
  Sterimol/B4: 8.10019  Sterimol/L: 20.5928 
 
 Surface and Volume Properties
  Accessible surface: 696.434  Positive charged surface: 469.076  Negative charged surface: 227.358  Volume: 440.875
  Hydrophobic surface: 599.446  Hydrophilic surface: 96.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.