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PUBCHEM-ZINC06036329

 MMsINC code: MMs03506153
Type: Neutral
Formula: C26H42O3
SMILES:   OC1C\C(=C/C=C/2\C3CCC(C(CCCC(O)(C)C)C)C3(CCC\2)C)\C(=O)CC1
InChI:   InChI=1/C26H42O3/c1-18(7-5-15-25(2,3)29)22-12-13-23-19(8-6-16-26(22,23)4)9-10-20-17-21(27)11-14-24(20)28/h9-10,18,21-23,27,29H,5-8,11-17H2,1-4H3/b19-9-,20-10+/t18-,21-,22-,23+,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.619 g/mol  logS: -7.49779  SlogP: 5.7468  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0754253  Sterimol/B1: 3.21339  Sterimol/B2: 4.32877  Sterimol/B3: 4.94039
  Sterimol/B4: 7.97019  Sterimol/L: 18.739 
 
 Surface and Volume Properties
  Accessible surface: 701.815  Positive charged surface: 512.965  Negative charged surface: 188.85  Volume: 429.5
  Hydrophobic surface: 519.582  Hydrophilic surface: 182.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.