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PUBCHEM-ZINC06521409

 MMsINC code: MMs03779797
Type: Neutral
Formula: C10H14N2O5
SMILES:   O1C(N2C=C(C)C(=O)NC2=O)C(O)CC1CO
InChI:   InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-8(5)15)9-7(14)2-6(4-13)17-9/h3,6-7,9,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -0.29291  SlogP: -1.0898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120785  Sterimol/B1: 2.12492  Sterimol/B2: 3.00957  Sterimol/B3: 3.78965
  Sterimol/B4: 6.97007  Sterimol/L: 11.4608 
 
 Surface and Volume Properties
  Accessible surface: 422.618  Positive charged surface: 293.154  Negative charged surface: 129.464  Volume: 206.125
  Hydrophobic surface: 212.359  Hydrophilic surface: 210.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.