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PUBCHEM-ZINC05838723

 MMsINC code: MMs03409502
Type: Neutral
Formula: C25H35O4P
SMILES:   P(OCC)(OCC)(=O)C=C=C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C25H35O4P/c1-5-28-30(26,29-6-2)16-14-19-8-12-24-23-10-7-18-17-20(27-4)9-11-21(18)22(23)13-15-25(19,24)3/h9,11,16-17,22-24H,5-8,10,12-13,15H2,1-4H3/t14-,22+,23-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -6.91863  SlogP: 5.78617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101093  Sterimol/B1: 2.96716  Sterimol/B2: 3.49451  Sterimol/B3: 5.11887
  Sterimol/B4: 8.21546  Sterimol/L: 17.3917 
 
 Surface and Volume Properties
  Accessible surface: 711.705  Positive charged surface: 512.394  Negative charged surface: 199.311  Volume: 429.125
  Hydrophobic surface: 592.79  Hydrophilic surface: 118.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.