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NCID-ZINC05004307

 MMsINC code: MMs02426546
Type: Neutral
Formula: C27H32O4
SMILES:   o1cccc1\C=C/1\CC2(C(CCc3c2cc(OC)cc3)C(CC=C)(C)C\1OC(=O)C)C
InChI:   InChI=1/C27H32O4/c1-6-13-26(3)24-12-10-19-9-11-21(29-5)16-23(19)27(24,4)17-20(25(26)31-18(2)28)15-22-8-7-14-30-22/h6-9,11,14-16,24-25H,1,10,12-13,17H2,2-5H3/b20-15+/t24-,25+,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.549 g/mol  logS: -7.02671  SlogP: 6.10967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165896  Sterimol/B1: 3.08683  Sterimol/B2: 5.69372  Sterimol/B3: 6.08755
  Sterimol/B4: 7.25541  Sterimol/L: 16.535 
 
 Surface and Volume Properties
  Accessible surface: 665.665  Positive charged surface: 416.295  Negative charged surface: 249.371  Volume: 422.625
  Hydrophobic surface: 555.776  Hydrophilic surface: 109.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.