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IFLAB-ZINC03865082

 MMsINC code: MMs02005592
Type: Neutral
Formula: C26H44NO4P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)C(O)c1cccnc1
InChI:   InChI=1/C26H44NO4P/c1-17(2)22-11-9-19(5)14-24(22)30-32(29,26(28)21-8-7-13-27-16-21)31-25-15-20(6)10-12-23(25)18(3)4/h7-8,13,16-20,22-26,28H,9-12,14-15H2,1-6H3/t19-,20-,22-,23+,24-,25-,26+,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.615 g/mol  logS: -6.23647  SlogP: 6.2457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29615  Sterimol/B1: 2.73438  Sterimol/B2: 2.94157  Sterimol/B3: 7.89893
  Sterimol/B4: 9.39674  Sterimol/L: 14.5994 
 
 Surface and Volume Properties
  Accessible surface: 683.135  Positive charged surface: 496.854  Negative charged surface: 186.281  Volume: 474.125
  Hydrophobic surface: 536.506  Hydrophilic surface: 146.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.