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SIAL-ZINC05294841

 MMsINC code: MMs03927670
Type: Tautomer
Formula: C31H50O2
SMILES:   OC=1C(C2CCC3(C(CCC4C5C(CCC34C)(CCC5C(C)C)C)C2(CC=1C=O)C)C)(C
)C
InChI:   InChI=1/C31H50O2/c1-19(2)21-11-13-28(5)15-16-30(7)22(25(21)28)9-10-24-29(6)17-20(18-32)26(33)27(3,4)23(29)12-14-31(24,30)8/h18-19,21-25,33H,9-17H2,1-8H3/t21-,22-,23-,24-,25-,28-,29-,30+,31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=349.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.739 g/mol  logS: -11.7725  SlogP: 8.3647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136492  Sterimol/B1: 2.68839  Sterimol/B2: 3.5382  Sterimol/B3: 5.7788
  Sterimol/B4: 6.99799  Sterimol/L: 16.5011 
 
 Surface and Volume Properties
  Accessible surface: 652.603  Positive charged surface: 449.681  Negative charged surface: 202.922  Volume: 476.75
  Hydrophobic surface: 446.364  Hydrophilic surface: 206.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Parent related molecule:


MMs03927667
SIAL-ZINC05294841