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PUBCHEM-ZINC05857996

 MMsINC code: MMs03420801
Type: Neutral
Formula: C12H14N2O7
SMILES:   O1C2N3C(OC2C(O)C1CO)=NC(=O)C=C3C(OCC)=O
InChI:   InChI=1/C12H14N2O7/c1-2-19-11(18)5-3-7(16)13-12-14(5)10-9(21-12)8(17)6(4-15)20-10/h3,6,8-10,15,17H,2,4H2,1H3/t6-,8-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=51.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.251 g/mol  logS: -1.58758  SlogP: -1.8915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910018  Sterimol/B1: 3.36929  Sterimol/B2: 3.58781  Sterimol/B3: 3.79353
  Sterimol/B4: 7.44465  Sterimol/L: 13.9203 
 
 Surface and Volume Properties
  Accessible surface: 504.133  Positive charged surface: 340.516  Negative charged surface: 163.617  Volume: 247.375
  Hydrophobic surface: 247.227  Hydrophilic surface: 256.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.