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PUBCHEM-ZINC06036319

 MMsINC code: MMs03506143
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)=188.457 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: 0.0479294  Sterimol/B1: 2.34542  Sterimol/B2: 5.36577  Sterimol/B3: 5.67647
  Sterimol/B4: 5.77532  Sterimol/L: 20.4725 
 
 Surface and Volume Properties
  Accessible surface: 700.852  Positive charged surface: 506.62  Negative charged surface: 194.232  Volume: 427.875
  Hydrophobic surface: 513.464  Hydrophilic surface: 187.388
 
 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.