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PUBCHEM-ZINC06252992

 MMsINC code: MMs03640262
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)=15.4853 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: 0.0895472  Sterimol/B1: 2.44591  Sterimol/B2: 2.83765  Sterimol/B3: 3.92769
  Sterimol/B4: 7.03876  Sterimol/L: 14.2691 
 
 Surface and Volume Properties
  Accessible surface: 492.426  Positive charged surface: 288.333  Negative charged surface: 204.092  Volume: 240.375
  Hydrophobic surface: 222.111  Hydrophilic surface: 270.315
 
 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


MMs03640263
PUBCHEM-ZINC06252992