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PUBCHEM-ZINC04096616

 MMsINC code: MMs03089993
Type: Neutral
Formula: C28H48O
SMILES:   OC1CCC2(C(CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1C)C
InChI:   InChI=1/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20-,22+,23-,24+,25-,26-,27+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.2253  SlogP: 7.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522394  Sterimol/B1: 2.2544  Sterimol/B2: 3.80146  Sterimol/B3: 4.11493
  Sterimol/B4: 6.80851  Sterimol/L: 21.5536 
 
 Surface and Volume Properties
  Accessible surface: 690.308  Positive charged surface: 521.13  Negative charged surface: 169.178  Volume: 447.875
  Hydrophobic surface: 536.599  Hydrophilic surface: 153.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.