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NCID-ZINC05833179

 MMsINC code: MMs02504063
Type: Neutral
Formula: C20H33N2O11P
SMILES:   P(OCCOCN1C=C(C)C(=O)NC1=O)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)(C)
C)=O
InChI:   InChI=1/C20H33N2O11P/c1-14-10-22(18(26)21-15(14)23)11-28-8-9-31-34(27,32-12-29-16(24)19(2,3)4)33-13-30-17(25)20(5,6)7/h10H,8-9,11-13H2,1-7H3,(H,21,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.20448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.461 g/mol  logS: -1.90023  SlogP: 1.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171736  Sterimol/B1: 2.17229  Sterimol/B2: 4.85506  Sterimol/B3: 8.41651
  Sterimol/B4: 9.54866  Sterimol/L: 16.8155 
 
 Surface and Volume Properties
  Accessible surface: 847.888  Positive charged surface: 574.018  Negative charged surface: 273.87  Volume: 452
  Hydrophobic surface: 506.627  Hydrophilic surface: 341.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.