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PUBCHEM-ZINC06252994

 MMsINC code: MMs03640267
Type: Ionized
Formula: C10H12NO8P-2
SMILES:   P(OCC1OC(N2C=CC(=O)C=C2)C(O)C1O)(=O)([O-])[O-]
InChI:   InChI=1/C10H14NO8P/c12-6-1-3-11(4-2-6)10-9(14)8(13)7(19-10)5-18-20(15,16)17/h1-4,7-10,13-14H,5H2,(H2,15,16,17)/p-2/t7-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=13.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.179 g/mol  logS: -0.00897  SlogP: -3.8797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0745666  Sterimol/B1: 3.10144  Sterimol/B2: 3.48367  Sterimol/B3: 3.88897
  Sterimol/B4: 4.86295  Sterimol/L: 15.4427 
 
 Surface and Volume Properties
  Accessible surface: 449.778  Positive charged surface: 210.626  Negative charged surface: 239.152  Volume: 233.125
  Hydrophobic surface: 221.538  Hydrophilic surface: 228.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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MMs03640266
PUBCHEM-ZINC06252994