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PUBCHEM-ZINC06581487

 MMsINC code: MMs03807641
Type: Neutral
Formula: C13H15N2O7P
SMILES:   P(O)(O)(=O)COC(Oc1ccccc1)CN1C=CC(=O)NC1=O
InChI:   InChI=1/C13H15N2O7P/c16-11-6-7-15(13(17)14-11)8-12(21-9-23(18,19)20)22-10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,14,16,17)(H2,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.9493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.244 g/mol  logS: -1.21113  SlogP: -0.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251522  Sterimol/B1: 2.70233  Sterimol/B2: 3.55586  Sterimol/B3: 4.47838
  Sterimol/B4: 6.90079  Sterimol/L: 13.947 
 
 Surface and Volume Properties
  Accessible surface: 517.586  Positive charged surface: 290.8  Negative charged surface: 226.786  Volume: 280.625
  Hydrophobic surface: 297.342  Hydrophilic surface: 220.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.