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PUBCHEM-ZINC04521672

 MMsINC code: MMs03127887
Type: Neutral
Formula: C29H44O2
SMILES:   Oc1c(C(C)(C)C)c(ccc1C(C)(C)C)Cc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)
C
InChI:   InChI=1/C29H44O2/c1-26(2,3)20-14-13-19(23(25(20)31)29(10,11)12)15-18-16-21(27(4,5)6)24(30)22(17-18)28(7,8)9/h13-14,16-17,30-31H,15H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=245.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.669 g/mol  logS: -9.60188  SlogP: 7.87857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206821  Sterimol/B1: 2.46183  Sterimol/B2: 3.41838  Sterimol/B3: 6.54198
  Sterimol/B4: 8.62452  Sterimol/L: 15.3923 
 
 Surface and Volume Properties
  Accessible surface: 711.684  Positive charged surface: 482.74  Negative charged surface: 228.944  Volume: 466.5
  Hydrophobic surface: 505.451  Hydrophilic surface: 206.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.