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PUBCHEM-ZINC06072029

 MMsINC code: MMs03524897
Type: Neutral
Formula: C10H12N2O5
SMILES:   O1C(C2OC2C1N1C=C(C)C(=O)NC1=O)CO
InChI:   InChI=1/C10H12N2O5/c1-4-2-12(10(15)11-8(4)14)9-7-6(17-7)5(3-13)16-9/h2,5-7,9,13H,3H2,1H3,(H,11,14,15)/t5-,6-,7-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -0.58516  SlogP: -1.0734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119008  Sterimol/B1: 2.98709  Sterimol/B2: 3.14997  Sterimol/B3: 4.40285
  Sterimol/B4: 4.89019  Sterimol/L: 12.9777 
 
 Surface and Volume Properties
  Accessible surface: 422.413  Positive charged surface: 258.507  Negative charged surface: 163.906  Volume: 203.625
  Hydrophobic surface: 233.976  Hydrophilic surface: 188.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.