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PUBCHEM-ZINC05962462

 MMsINC code: MMs03462726
Type: Neutral
Formula: C28H46O3
SMILES:   OC1CC2=CC(O)C3C4CCC(C(CCC(C(C)C)=C)C)C4(CCC3C2(CC1)CO)C
InChI:   InChI=1/C28H46O3/c1-17(2)18(3)6-7-19(4)22-8-9-23-26-24(11-12-27(22,23)5)28(16-29)13-10-21(30)14-20(28)15-25(26)31/h15,17,19,21-26,29-31H,3,6-14,16H2,1-2,4-5H3/t19-,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)=204.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.673 g/mol  logS: -7.81984  SlogP: 5.498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155616  Sterimol/B1: 3.59113  Sterimol/B2: 5.19481  Sterimol/B3: 5.3083
  Sterimol/B4: 5.31034  Sterimol/L: 17.346 
 
 Surface and Volume Properties
  Accessible surface: 690.435  Positive charged surface: 516.161  Negative charged surface: 174.275  Volume: 455.375
  Hydrophobic surface: 472.738  Hydrophilic surface: 217.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.