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SIAL-ZINC04536262

 MMsINC code: MMs03919382
Type: Neutral
Formula: C34H58O2
SMILES:   O(C(=O)CCCCCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.836 g/mol  logS: -13.2177  SlogP: 9.91  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.021031  Sterimol/B1: 3.23082  Sterimol/B2: 3.47683  Sterimol/B3: 4.06652
  Sterimol/B4: 5.91651  Sterimol/L: 29.9425 
 
 Surface and Volume Properties
  Accessible surface: 895.818  Positive charged surface: 682.111  Negative charged surface: 213.707  Volume: 559.125
  Hydrophobic surface: 746.667  Hydrophilic surface: 149.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.