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PUBCHEM-ZINC06521128

 MMsINC code: MMs03779526
Type: Neutral
Formula: C11H17N2O6P
SMILES:   P(O)(O)(=O)COC1CC(N2C=C(C)C(=O)NC2=O)CC1
InChI:   InChI=1/C11H17N2O6P/c1-7-5-13(11(15)12-10(7)14)8-2-3-9(4-8)19-6-20(16,17)18/h5,8-9H,2-4,6H2,1H3,(H,12,14,15)(H2,16,17,18)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.06481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.239 g/mol  logS: -0.25678  SlogP: -0.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08358  Sterimol/B1: 2.16954  Sterimol/B2: 3.87031  Sterimol/B3: 4.2075
  Sterimol/B4: 5.29652  Sterimol/L: 15.807 
 
 Surface and Volume Properties
  Accessible surface: 497.768  Positive charged surface: 307.349  Negative charged surface: 190.419  Volume: 253.5
  Hydrophobic surface: 265.384  Hydrophilic surface: 232.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.