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SIAL-ZINC04546770

 MMsINC code: MMs03922115
Type: Neutral
Formula: C26H38O6
SMILES:   O(C(=O)CCCC)C1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)
CO
InChI:   InChI=1/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.584 g/mol  logS: -4.78505  SlogP: 3.5227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132319  Sterimol/B1: 2.79751  Sterimol/B2: 4.05702  Sterimol/B3: 5.10614
  Sterimol/B4: 7.99028  Sterimol/L: 18.8469 
 
 Surface and Volume Properties
  Accessible surface: 683.119  Positive charged surface: 479.661  Negative charged surface: 203.458  Volume: 433.25
  Hydrophobic surface: 486.014  Hydrophilic surface: 197.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.