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SPECS-ZINC04119078

 MMsINC code: MMs03937475
Type: Neutral
Formula: C14H20N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C14H20N2O6/c1-7(18)15-8-2-4-9(5-3-8)16-14-13(21)12(20)11(19)10(6-17)22-14/h2-5,10-14,16-17,19-21H,6H2,1H3,(H,15,18)/t10-,11-,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=112.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.322 g/mol  logS: -0.75284  SlogP: -1.1432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096076  Sterimol/B1: 3.36555  Sterimol/B2: 4.19341  Sterimol/B3: 4.43522
  Sterimol/B4: 5.47041  Sterimol/L: 16.0279 
 
 Surface and Volume Properties
  Accessible surface: 542.25  Positive charged surface: 376.322  Negative charged surface: 165.928  Volume: 278.875
  Hydrophobic surface: 313.154  Hydrophilic surface: 229.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.