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NCID-ZINC04945932

 MMsINC code: MMs02417637
Type: Neutral
Formula: C30H50O2
SMILES:   O(C(=O)C)C1CC2CC=C3C(CCC4(C)C3(CCC4C(CCCC(C)C)C)C)C2(CC1)C
InChI:   InChI=1/C30H50O2/c1-20(2)9-8-10-21(3)25-14-17-30(7)27-12-11-23-19-24(32-22(4)31)13-16-28(23,5)26(27)15-18-29(25,30)6/h12,20-21,23-26H,8-11,13-19H2,1-7H3/t21-,23+,24+,25-,26-,28+,29-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.728 g/mol  logS: -11.1568  SlogP: 8.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554439  Sterimol/B1: 2.40766  Sterimol/B2: 2.84168  Sterimol/B3: 5.72356
  Sterimol/B4: 5.97777  Sterimol/L: 23.756 
 
 Surface and Volume Properties
  Accessible surface: 752.389  Positive charged surface: 540.592  Negative charged surface: 211.797  Volume: 481.875
  Hydrophobic surface: 604.478  Hydrophilic surface: 147.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.