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PUBCHEM-ZINC06006969

 MMsINC code: MMs03485339
Type: Ionized
Formula: C21H16N2O6-2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC(CC(=O)[O-])C(=O)[O-
]
InChI:   InChI=1/C21H18N2O6/c1-29-13-8-6-12(7-9-13)17-10-15(14-4-2-3-5-16(14)22-17)20(26)23-18(21(27)28)11-19(24)25/h2-10,18H,11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/p-2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.367 g/mol  logS: -4.95961  SlogP: -0.1013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567063  Sterimol/B1: 3.9237  Sterimol/B2: 4.54487  Sterimol/B3: 4.7252
  Sterimol/B4: 8.84933  Sterimol/L: 16.4751 
 
 Surface and Volume Properties
  Accessible surface: 633.869  Positive charged surface: 326.931  Negative charged surface: 296.644  Volume: 351.25
  Hydrophobic surface: 414.314  Hydrophilic surface: 219.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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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Parent related molecule:


MMs03485338
PUBCHEM-ZINC06006969