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PUBCHEM-ZINC05453249

 MMsINC code: MMs03273540
Type: Neutral
Formula: C28H48O2
SMILES:   OC1(C2C=3C(CCC2(C)C(C1)C(CCCC(C)C)C)C1(C(CC(O)CC1)CC=3)C)C
InChI:   InChI=1/C28H48O2/c1-18(2)8-7-9-19(3)24-17-28(6,30)25-22-11-10-20-16-21(29)12-14-26(20,4)23(22)13-15-27(24,25)5/h11,18-21,23-25,29-30H,7-10,12-17H2,1-6H3/t19-,20+,21+,23+,24-,25-,26+,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.69 g/mol  logS: -8.37915  SlogP: 6.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122582  Sterimol/B1: 2.65853  Sterimol/B2: 3.21121  Sterimol/B3: 6.79692
  Sterimol/B4: 7.53789  Sterimol/L: 18.3823 
 
 Surface and Volume Properties
  Accessible surface: 692.814  Positive charged surface: 525.549  Negative charged surface: 167.265  Volume: 457.875
  Hydrophobic surface: 510.206  Hydrophilic surface: 182.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.