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NCID-ZINC05340942

 MMsINC code: MMs02453354
Type: Neutral
Formula: C28H46O
SMILES:   OC1CC2CCC=3C(CCC4(C=3CCC4C(\C=C/C(C(C)C)C)C)C)C2(CC1)C
InChI:   InChI=1/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,18-22,24,26,29H,9-17H2,1-6H3/b8-7-/t19-,20+,21+,22+,24-,26+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -9.81648  SlogP: 7.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12785  Sterimol/B1: 2.53999  Sterimol/B2: 2.91568  Sterimol/B3: 5.79194
  Sterimol/B4: 8.03121  Sterimol/L: 16.2231 
 
 Surface and Volume Properties
  Accessible surface: 640.249  Positive charged surface: 494.001  Negative charged surface: 146.248  Volume: 439.75
  Hydrophobic surface: 511.391  Hydrophilic surface: 128.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.