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PUBCHEM-ZINC01534707

 MMsINC code: MMs02813857
Type: Neutral
Formula: C31H48O4
SMILES:   O(CCCOc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)c1cc(C(C)(C)C)c(O)c(c1
)C(C)(C)C
InChI:   InChI=1/C31H48O4/c1-28(2,3)22-16-20(17-23(26(22)32)29(4,5)6)34-14-13-15-35-21-18-24(30(7,8)9)27(33)25(19-21)31(10,11)12/h16-19,32-33H,13-15H2,1-12H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.721 g/mol  logS: -9.58237  SlogP: 8.1357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302443  Sterimol/B1: 2.0664  Sterimol/B2: 3.62622  Sterimol/B3: 3.69584
  Sterimol/B4: 9.06967  Sterimol/L: 21.0367 
 
 Surface and Volume Properties
  Accessible surface: 855.225  Positive charged surface: 595.756  Negative charged surface: 259.469  Volume: 522.375
  Hydrophobic surface: 621.797  Hydrophilic surface: 233.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.