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PUBCHEM-ZINC05112463

 MMsINC code: MMs03200912
Type: Neutral
Formula: C12H14N2O4
SMILES:   OC1CC(N2C=C(C#C)C(=O)NC2=O)CC1CO
InChI:   InChI=1/C12H14N2O4/c1-2-7-5-14(12(18)13-11(7)17)9-3-8(6-15)10(16)4-9/h1,5,8-10,15-16H,3-4,6H2,(H,13,17,18)/t8-,9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -1.45893  SlogP: -0.812892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105736  Sterimol/B1: 2.81973  Sterimol/B2: 2.85838  Sterimol/B3: 4.01661
  Sterimol/B4: 5.33682  Sterimol/L: 14.8837 
 
 Surface and Volume Properties
  Accessible surface: 460.337  Positive charged surface: 275.519  Negative charged surface: 184.817  Volume: 227.25
  Hydrophobic surface: 265.345  Hydrophilic surface: 194.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.