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PUBCHEM-ZINC06482706

 MMsINC code: MMs03759076
Type: Neutral
Formula: C21H27O4P
SMILES:   P(O)(O)(=O)C=C=C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C21H27O4P/c1-21-11-9-18-17-7-5-16(25-2)13-14(17)3-6-19(18)20(21)8-4-15(21)10-12-26(22,23)24/h5,7,12-13,18-20H,3-4,6,8-9,11H2,1-2H3,(H2,22,23,24)/t10-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -5.57385  SlogP: 3.69777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638315  Sterimol/B1: 2.16314  Sterimol/B2: 4.32275  Sterimol/B3: 5.70096
  Sterimol/B4: 5.73139  Sterimol/L: 18.9078 
 
 Surface and Volume Properties
  Accessible surface: 611.618  Positive charged surface: 418.548  Negative charged surface: 193.07  Volume: 354.125
  Hydrophobic surface: 438.241  Hydrophilic surface: 173.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.