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NCID-ZINC04946563

 MMsINC code: MMs02418217
Type: Neutral
Formula: C30H44O5
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(/C(/OCC)=C/C=C/C(OCC)=O)C4(CCC3C2(C
C1)C)C
InChI:   InChI=1/C30H44O5/c1-6-33-27(9-8-10-28(32)34-7-2)26-14-13-24-23-12-11-21-19-22(35-20(3)31)15-17-29(21,4)25(23)16-18-30(24,26)5/h8-11,22-26H,6-7,12-19H2,1-5H3/b10-8+,27-9-/t22-,23+,24-,25+,26-,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.677 g/mol  logS: -7.60826  SlogP: 6.5368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967865  Sterimol/B1: 3.06499  Sterimol/B2: 4.50634  Sterimol/B3: 5.89714
  Sterimol/B4: 8.62653  Sterimol/L: 22.4397 
 
 Surface and Volume Properties
  Accessible surface: 805.472  Positive charged surface: 552.26  Negative charged surface: 253.212  Volume: 497
  Hydrophobic surface: 636.382  Hydrophilic surface: 169.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.