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SIAL-ZINC04532094

 MMsINC code: MMs03918147
Type: Neutral
Formula: C21H32O5
SMILES:   O1C2(CCC3C(CCC4(C3CCC4OC(=O)C)C)C2(CCC1=O)C)CO
InChI:   InChI=1/C21H32O5/c1-13(23)25-17-5-4-15-14-6-11-21(12-22)20(3,10-8-18(24)26-21)16(14)7-9-19(15,17)2/h14-17,22H,4-12H2,1-3H3/t14-,15+,16-,17-,19+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.482 g/mol  logS: -3.51346  SlogP: 3.2288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199321  Sterimol/B1: 2.42551  Sterimol/B2: 3.69756  Sterimol/B3: 5.74661
  Sterimol/B4: 6.29901  Sterimol/L: 16.099 
 
 Surface and Volume Properties
  Accessible surface: 566.728  Positive charged surface: 382.612  Negative charged surface: 184.116  Volume: 352.875
  Hydrophobic surface: 407.278  Hydrophilic surface: 159.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.