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NCID-ZINC01701175

 MMsINC code: MMs02330748
Type: Neutral
Formula: C19H20N2O7
SMILES:   O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C19H20N2O7/c1-11-8-9-14(18(23)20-15(12(2)22)19(24)25)16(21(26)27)17(11)28-10-13-6-4-3-5-7-13/h3-9,12,15,22H,10H2,1-2H3,(H,20,23)(H,24,25)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.376 g/mol  logS: -4.4205  SlogP: 2.31242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321173  Sterimol/B1: 2.47628  Sterimol/B2: 3.44796  Sterimol/B3: 3.91325
  Sterimol/B4: 8.15142  Sterimol/L: 18.9736 
 
 Surface and Volume Properties
  Accessible surface: 631.917  Positive charged surface: 339.385  Negative charged surface: 292.532  Volume: 348
  Hydrophobic surface: 407.92  Hydrophilic surface: 223.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02330749
NCID-ZINC01701175