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PUBCHEM-ZINC06521245

 MMsINC code: MMs03779649
Type: Neutral
Formula: C13H19N2O6P
SMILES:   [PH](OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OC(C)C)=O
InChI:   InChI=1/C13H19N2O6P/c1-8(2)21-22(18)19-7-10-4-5-11(20-10)15-6-9(3)12(16)14-13(15)17/h4-6,8,10-11,22H,7H2,1-3H3,(H,14,16,17)/t10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=21.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.277 g/mol  logS: -2.28863  SlogP: 0.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807716  Sterimol/B1: 2.51497  Sterimol/B2: 2.9512  Sterimol/B3: 4.64402
  Sterimol/B4: 7.57379  Sterimol/L: 14.7899 
 
 Surface and Volume Properties
  Accessible surface: 544.803  Positive charged surface: 326.833  Negative charged surface: 217.97  Volume: 286.5
  Hydrophobic surface: 338.847  Hydrophilic surface: 205.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.