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CHEMBRIDGE-ZINC00290275

 MMsINC code: MMs00601964
Type: Neutral
Formula: C15H15NO6
SMILES:   O1C(O)(C(C(=O)N)C(OCC)=O)C(=O)C=C1c1ccccc1
InChI:   InChI=1/C15H15NO6/c1-2-21-14(19)12(13(16)18)15(20)11(17)8-10(22-15)9-6-4-3-5-7-9/h3-8,12,20H,2H2,1H3,(H2,16,18)/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.4266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.286 g/mol  logS: -3.0547  SlogP: -0.02  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105139  Sterimol/B1: 3.58525  Sterimol/B2: 3.71646  Sterimol/B3: 4.886
  Sterimol/B4: 6.7969  Sterimol/L: 15.3454 
 
 Surface and Volume Properties
  Accessible surface: 527.044  Positive charged surface: 310.443  Negative charged surface: 216.601  Volume: 270.5
  Hydrophobic surface: 325.887  Hydrophilic surface: 201.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.