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PUBCHEM-ZINC05453243

 MMsINC code: MMs03273536
Type: Neutral
Formula: C28H48O3
SMILES:   OC1CC(C(CCCC(C)C)C)C2(CCC3C(C=CC4CC(O)CCC34C)C12CO)C
InChI:   InChI=1/C28H48O3/c1-18(2)7-6-8-19(3)24-16-25(31)28(17-29)23-10-9-20-15-21(30)11-13-26(20,4)22(23)12-14-27(24,28)5/h9-10,18-25,29-31H,6-8,11-17H2,1-5H3/t19-,20+,21+,22+,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)=236.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.689 g/mol  logS: -7.59533  SlogP: 5.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706839  Sterimol/B1: 3.17218  Sterimol/B2: 3.93002  Sterimol/B3: 4.87183
  Sterimol/B4: 5.78097  Sterimol/L: 21.1153 
 
 Surface and Volume Properties
  Accessible surface: 688.831  Positive charged surface: 534.287  Negative charged surface: 154.544  Volume: 456
  Hydrophobic surface: 484.194  Hydrophilic surface: 204.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.