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PUBCHEM-ZINC06523350

 MMsINC code: MMs03781480
Type: Neutral
Formula: C10H14N2O5
SMILES:   O=C1NC(=O)N(C=C1C)\C=C\C(O)C(O)CO
InChI:   InChI=1/C10H14N2O5/c1-6-4-12(10(17)11-9(6)16)3-2-7(14)8(15)5-13/h2-4,7-8,13-15H,5H2,1H3,(H,11,16,17)/b3-2+/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=43.9184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: 0.01104  SlogP: -1.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065018  Sterimol/B1: 2.15413  Sterimol/B2: 3.16351  Sterimol/B3: 3.99512
  Sterimol/B4: 6.79826  Sterimol/L: 14.4709 
 
 Surface and Volume Properties
  Accessible surface: 446.511  Positive charged surface: 275.511  Negative charged surface: 171  Volume: 213.875
  Hydrophobic surface: 189.553  Hydrophilic surface: 256.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.