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CHEMBRIDGE-ZINC00301690

 MMsINC code: MMs00604047
Type: Neutral
Formula: C15H16NO5P
SMILES:   P(OCC)(=O)(C(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H16NO5P/c1-2-21-22(20,14-6-4-3-5-7-14)15(17)12-8-10-13(11-9-12)16(18)19/h3-11,15,17H,2H2,1H3/t15-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=92.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.269 g/mol  logS: -3.74421  SlogP: 2.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32217  Sterimol/B1: 2.79074  Sterimol/B2: 3.48973  Sterimol/B3: 6.18234
  Sterimol/B4: 8.46621  Sterimol/L: 12.4513 
 
 Surface and Volume Properties
  Accessible surface: 515.019  Positive charged surface: 259.81  Negative charged surface: 255.209  Volume: 285.5
  Hydrophobic surface: 346.711  Hydrophilic surface: 168.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.