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PUBCHEM-ZINC02939872

 MMsINC code: MMs02963351
Type: Neutral
Formula: C12H16NO5P
SMILES:   P(OCC)(OCC)(=O)C1(O)c2c(NC1=O)cccc2
InChI:   InChI=1/C12H16NO5P/c1-3-17-19(16,18-4-2)12(15)9-7-5-6-8-10(9)13-11(12)14/h5-8,15H,3-4H2,1-2H3,(H,13,14)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.236 g/mol  logS: -2.23805  SlogP: 1.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951403  Sterimol/B1: 3.39617  Sterimol/B2: 3.64442  Sterimol/B3: 3.9152
  Sterimol/B4: 7.24833  Sterimol/L: 13.8077 
 
 Surface and Volume Properties
  Accessible surface: 496.232  Positive charged surface: 310.874  Negative charged surface: 185.357  Volume: 252.125
  Hydrophobic surface: 315.709  Hydrophilic surface: 180.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.