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BACHEM-ZINC04899535

 MMsINC code: MMs00485000
Type: Neutral
Formula: C19H16N2O7
SMILES:   O(C(=O)C1N(C(OCc2ccccc2)=O)C(=O)CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H16N2O7/c22-17-11-10-16(18(23)28-15-8-6-14(7-9-15)21(25)26)20(17)19(24)27-12-13-4-2-1-3-5-13/h1-9,16H,10-12H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=86.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.344 g/mol  logS: -5.05241  SlogP: 3.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580539  Sterimol/B1: 3.28117  Sterimol/B2: 4.14794  Sterimol/B3: 4.33922
  Sterimol/B4: 7.71321  Sterimol/L: 18.6652 
 
 Surface and Volume Properties
  Accessible surface: 637.231  Positive charged surface: 327.986  Negative charged surface: 309.245  Volume: 333.375
  Hydrophobic surface: 464.301  Hydrophilic surface: 172.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.