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NCID-ZINC04683769

 MMsINC code: MMs02393199
Type: Neutral
Formula: C27H46O
SMILES:   OC1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21+,22+,23+,24-,25+,26+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.664 g/mol  logS: -10.9703  SlogP: 7.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10004  Sterimol/B1: 2.79312  Sterimol/B2: 3.65655  Sterimol/B3: 4.38853
  Sterimol/B4: 8.63306  Sterimol/L: 17.3134 
 
 Surface and Volume Properties
  Accessible surface: 674.263  Positive charged surface: 506.632  Negative charged surface: 167.631  Volume: 432
  Hydrophobic surface: 524.193  Hydrophilic surface: 150.07
 
 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.