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PUBCHEM-ZINC00638150

 MMsINC code: MMs02717423
Type: Neutral
Formula: C17H18N2O7
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)/t11-,12-,13-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.338 g/mol  logS: -2.26721  SlogP: -0.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871506  Sterimol/B1: 2.35768  Sterimol/B2: 2.81845  Sterimol/B3: 4.99437
  Sterimol/B4: 8.32746  Sterimol/L: 16.9435 
 
 Surface and Volume Properties
  Accessible surface: 607.64  Positive charged surface: 365.584  Negative charged surface: 242.056  Volume: 314.125
  Hydrophobic surface: 378.235  Hydrophilic surface: 229.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.