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PUBCHEM-ZINC06252994

 MMsINC code: MMs03640266
Type: Neutral
Formula: C10H14NO8P
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)/t7-,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=14.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.195 g/mol  logS: 0.13407  SlogP: -2.6157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863862  Sterimol/B1: 3.35785  Sterimol/B2: 3.54651  Sterimol/B3: 3.89809
  Sterimol/B4: 6.36286  Sterimol/L: 13.5712 
 
 Surface and Volume Properties
  Accessible surface: 490.336  Positive charged surface: 273.947  Negative charged surface: 216.389  Volume: 239.875
  Hydrophobic surface: 203.401  Hydrophilic surface: 286.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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: 1
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Ions/Tautomers related molecules


MMs03640267
PUBCHEM-ZINC06252994