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PUBCHEM-ZINC06504941

 MMsINC code: MMs03774025
Type: Neutral
Formula: C12H19N2O6P
SMILES:   [PH](OCC1C(C)C(N2C=C(C)C(=O)NC2=O)CC1O)(O)=O
InChI:   InChI=1/C12H19N2O6P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-20-21(18)19/h4,7-10,15,21H,3,5H2,1-2H3,(H,18,19)(H,13,16,17)/t7-,8+,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.266 g/mol  logS: -1.23894  SlogP: -0.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101651  Sterimol/B1: 2.3016  Sterimol/B2: 2.58985  Sterimol/B3: 4.89183
  Sterimol/B4: 6.41299  Sterimol/L: 16.0455 
 
 Surface and Volume Properties
  Accessible surface: 524.912  Positive charged surface: 305.63  Negative charged surface: 219.282  Volume: 269.75
  Hydrophobic surface: 252.762  Hydrophilic surface: 272.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.